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  autoPROC 1.0.5 (20170920)   Please cite:
autoPROC  :  Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Data processing and analysis with the autoPROC toolbox. Acta Cryst. D67, 293-302.
XDS  :  Kabsch, W. (2010). XDS. Acta Cryst. D66, 125-132.
POINTLESS  :  Evans, P.R. (2006). Scaling and assessment of data quality, Acta Cryst. D62, 72-82.
AIMLESS  :  Evans, P.R. & Murshudov, G.N. (2013). How good are my data and what is the resolution?, Acta Cryst. D69, 1204-1214.
CCP4  :  Winn, M.D., Ballard, C.C., Cowtan, K.D. Dodson, E.J., Emsley, P., Evans, P.R., Keegan, R.M., Krissinel, E.B., Leslie, A.G.W., McCoy, A., McNicholas, S.J., Murshudov, G.N., Pannu, N.S., Potterton, E.A., Powell, H.R., Read, R.J., Vagin, A. & Wilson, K.S. (2011). Overview of the CCP4 suite and current developments, Acta. Cryst. D67, 235-242.
STARANISO  :  Tickle, I.J., Flensburg, C., Keller, P., Paciorek, W., Sharff, A., Vonrhein, C., & Bricogne, G. (2017). STARANISO. Cambridge, United Kingdom: Global Phasing Ltd.
   Program versions used:
XDS  :  Jan 26, 2018 (BUILT 20180126)
POINTLESS  :  1.11.8
AIMLESS  :  0.6.2
CCP4  :  7.0.050
STARANISO  :  1.9.6 (20170907)

1. Setup
 
----------------------------------------------------------------------------------------- Host : bl2ws12.gmca.aps.anl.gov OS : CentOS Linux release 7.4.1708 (Core)
PRETTY_NAME="CentOS Linux 7 (Core)"

REDHAT_SUPPORT_PRODUCT="centos"
REDHAT_SUPPORT_PRODUCT_VERSION="7"
x86_64
3.10.0-693.17.1.el7.x86_64 User : jsmith (group = jsmithGroup) Directory : /mnt/beegfs/jsmith/23IDB_2018_02_07_cbf/GJD/FabZ_his_acpP_144/process/autoproc-Final Date : Wed Feb 7 14:00:58 CST 2018 autoPROC : /mnt/software/px/autoPROC_snapshot_20170920 -----------------------------------------------------------------------------------------
 
Command-line arguments:
-d . -Id FabZ_his_acpP_144_5,/mnt/beegfs/jsmith/23IDB_2018_02_07_cbf/GJD/FabZ_his_acpP_144/collect,FabZ_his_acpP_144_5_######.cbf,1,1800 -M HighResCutOnCChalf -noANO autoPROC_XdsKeyword_MAXIMUM_NUMBER_OF_JOBS=4 autoPROC_XdsKeyword_MAXIMUM_NUMBER_OF_PROCESSORS=4 -nthreads 4
 
 
 
ID Directory Files Range ------------------------------------------------------------------------------------------------------------------------------------- FabZ_his_acpP_144_5 /mnt/beegfs/jsmith/23IDB_2018_02_07_cbf/GJD/FabZ_his_acpP_144/collect FabZ_his_acpP_144_5_######.cbf 1-1800

 
2.1. Indexing
 
 
Header information from first image (/mnt/beegfs/jsmith/23IDB_2018_02_07_cbf/GJD/FabZ_his_acpP_144/collect/FabZ_his_acpP_144_5_000001.cbf): exposure time [seconds] = 0.200 distance [mm] = 300.000 wavelength [A] = 1.033202 Omega-angle (start, end) [degree] = -20.00000 -19.80000 Oscillation-angle in Omega [degree] = 0.20000 2-Theta angle [degree] = 0.00000 Beam centre in X [pixel] = 2045.000 Beam centre in Y [pixel] = 2256.000
 
Using spots from images 1-1800
 
ERROR
[x_scale-0008] during scaling with aP_scale - see aP_scale.log
 
ERROR
[process-0035] during scaling - see above


Elapsed time = 1054 seconds

 
Indexing solution with largest number of indexed spots = Lattice01
 
Number of spots for each significant indexing solution (as a function of image number) (explanation)
 
Picking indexing solution that used the most spots (=01) - for details see run_idxref.log
 
Indexing uses 37% of the initial 80179 spots
 
WARNING
The selected indexing solution uses less than 50% of initial spots - please check this carefully for ice-rings, multiple lattices or problematic spot searching (due to poor initial background estimation).
 
Automatically added 5 EXCLUDE_RESOLUTION_RANGE cards (to accommodate possible ice-rings) - based on automatic analysis (see xds_spots2res.log for details). If you don't want this behaviour, please set XdsExcludeIceRingsAutomatically="no" on the command-line.
 
Based on analysis of indexed spots we would recommend a low-resolution limit of 49.00 A. You can set this on the command-line (e.g. adding reslow=49.00).
 
Based on all indexed spots, a high-resolution limit of at least 4.26 A should be possible.
 
SPACE GROUP AND CELL PARAMETERS ARE UNKNOWN AUTOINDEXING IS BASED ON 29691 OUT OF 29691 SPOTS ***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** 29458 OUT OF 29691 SPOTS INDEXED. 2 REJECTED REFLECTIONS (REASON: OVERLAP) 231 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) EXPECTED ERROR IN SPINDLE POSITION 0.262 DEGREES EXPECTED ERROR IN DETECTOR POSITION 0.70 PIXELS ***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 29458 INDEXED SPOTS REFINED PARAMETERS: BEAM ORIENTATION CELL AXIS STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.66 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.27 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 69.083 153.972 154.803 90.101 90.334 90.134 REC. CELL PARAMETERS 0.014476 0.006495 0.006460 89.899 89.665 89.866 COORDINATES OF UNIT CELL A-AXIS 0.949 35.354 -59.344 COORDINATES OF UNIT CELL B-AXIS -152.279 20.397 10.134 COORDINATES OF UNIT CELL C-AXIS 23.088 130.875 79.388 CRYSTAL MOSAICITY (DEGREES) 0.200 LAB COORDINATES OF ROTATION AXIS 0.999984 -0.001518 -0.005396 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.000419 0.000381 0.967865 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 2043.27 2257.58 DETECTOR ORIGIN (PIXELS) AT 2045.00 2256.00 CRYSTAL TO DETECTOR DISTANCE (mm) 300.00 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 LATTICE- BRAVAIS- QUALITY UNIT CELL CONSTANTS (ANGSTROEM & DEGREES) CHARACTER LATTICE OF FIT a b c alpha beta gamma 44 aP 0.0 69.1 154.0 154.8 90.1 90.3 90.1 31 aP 2.6 69.1 154.0 154.8 89.9 89.7 90.1 33 mP 7.0 69.1 154.0 154.8 90.1 90.3 90.1 35 mP 9.1 154.0 69.1 154.8 90.3 90.1 90.1 34 mP 10.9 69.1 154.8 154.0 90.1 90.1 90.3 32 oP 13.5 69.1 154.0 154.8 90.1 90.3 90.1 25 mC 30.8 218.1 218.5 69.1 90.1 90.3 89.7 20 mC 35.2 218.1 218.5 69.1 89.9 90.3 90.3 23 oC 36.0 218.1 218.5 69.1 90.1 90.3 89.7 21 tP 40.4 154.0 154.8 69.1 90.3 90.1 90.1 37 mC 246.1 316.8 69.1 154.0 90.1 90.1 77.7 36 oC 250.4 69.1 316.8 154.0 89.9 90.1 102.3 BRAVAIS- POSSIBLE SPACE-GROUPS FOR PROTEIN CRYSTALS TYPE [SPACE GROUP NUMBER,SYMBOL] aP [1,P1] mP [3,P2] [4,P2(1)] mC,mI [5,C2] oP [16,P222] [17,P222(1)] [18,P2(1)2(1)2] [19,P2(1)2(1)2(1)] oC [21,C222] [20,C222(1)] tP [75,P4] [76,P4(1)] [77,P4(2)] [78,P4(3)] [89,P422] [90,P42(1)2] [91,P4(1)22] [92,P4(1)2(1)2] [93,P4(2)22] [94,P4(2)2(1)2] [95,P4(3)22] [96,P4(3)2(1)2]
 
2.2. Integration (initial)
 
+
Click for more information/plots
 
 
 
WARNING
Distance refinement seems unstable: the refined distance deviates from the mean value of 299.99 mm by +0.37/-0.33 mm.
 
2.3. Post-refinement
 
 
Analysis of data with POINTLESS
 
Scores for each symmetry element Nelmt Lklhd Z-cc CC N Rmeas Symmetry & operator (in Lattice Cell) 1 0.905 7.57 0.92 129073 0.078 identity 2 0.868 7.23 0.88 108708 0.114 ** 2-fold l ( 0 0 1) {-h,-k,l} 3 0.875 7.28 0.88 105222 0.116 ** 2-fold k ( 0 1 0) {-h,k,-l} 4 0.891 7.42 0.90 105971 0.087 ** 2-fold h ( 1 0 0) {h,-k,-l} 5 0.173 3.54 0.43 101332 0.843 2-fold ( 1-1 0) {-k,-h,-l} 6 0.176 3.59 0.44 101064 0.851 2-fold ( 1 1 0) {k,h,-l} 7 0.176 3.59 0.44 206527 0.818 4-fold l ( 0 0 1) {-k,h,l}{k,-h,l}
 
Best Solution: space group P 21 21 21 Reindex operator: [h,k,l] Laue group probability: 0.930 Systematic absence probability: 0.829 Total probability: 0.770 Space group confidence: 0.736 Laue group confidence 0.920 Unit cell: 69.06 153.91 154.77 90.10 90.33 90.08
 
Some initial processing statistics
 
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 4.81 106298 8516 8524 99.9% 6.7% 6.5% 106291 24.66 7.1% 99.1* -19 0.752 7025 3.40 192633 14560 14930 97.5% 83.7% 81.4% 192580 4.14 87.1% 96.9* -6 0.676 12959 2.78 270030 19056 19103 99.8% 2300.5% 2400.4% 270024 0.09 2385.6% 4.1 0 0.517 17561 2.40 304052 22389 22506 99.5% 8684.0% 9078.6% 304052 -0.04 9020.9% 0.8 0 0.492 20900 2.15 302193 22533 25387 88.8% -99.9% -99.9% 302024 0.00 -99.9% 0.8 -1 0.477 20652 1.96 288869 25156 28023 89.8% 20177.7% 21121.0% 288770 -0.06 21118.9% 0.3 0 0.489 23501 1.82 59900 9685 30344 31.9% -99.9% -99.9% 59089 0.00 -99.9% 2.3 0 0.479 6322 1.70 78813 11374 32635 34.9% 24420.6% 26382.3% 78598 -0.06 26405.8% -0.5 0 0.489 9658 1.60 16747 4758 34610 13.7% -99.9% -99.9% 15974 0.00 -99.9% -0.0 0 0.488 2114 total 1619535 138027 216062 63.9% 42.9% 44.1% 1617402 1.93 44.8% 99.1* -2 0.527 120692
 
a b ISa (see Diederichs, Acta Cryst. (2010). D66, 733-740) 8.286E-01 6.402E-03 13.73
 
There is no indication of any anomalous signal in CORRECT.LP and CORRECT_ana_ano_all.mrfana. Data completeness (1.00) and multiplicity (14.17) are sufficiently high to make those indications reliable.
 
2.4. Integration (further)
 
 
Processing statistics
 
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 4.81 104689 8475 8483 99.9% 7.0% 6.7% 104682 23.07 7.4% 99.6* -16 0.797 6986 3.40 191711 14337 14875 96.4% 97.7% 95.7% 191685 3.47 101.6% 96.3* -5 0.674 12814 2.78 268757 18960 19009 99.7% 3090.1% 3233.3% 268749 0.05 3204.2% 2.0 0 0.510 17466 2.41 302832 22304 22412 99.5% 8923.5% 9406.0% 302830 -0.04 9269.6% -0.3 0 0.492 20818 2.15 300274 21610 25290 85.4% -99.9% -99.9% 300205 0.00 -99.9% 0.9 -1 0.471 20188 1.97 291097 25196 27901 90.3% 28269.3% 29789.0% 291031 -0.07 29581.7% 1.7 0 0.487 23507 1.82 60669 7853 30216 26.0% 27456.3% 29880.6% 60371 -0.05 29415.8% 1.3 0 0.479 6404 1.70 80302 11552 32502 35.5% 14275.8% 15387.1% 80051 -0.05 15434.6% -1.6 1 0.492 9692 1.61 17749 4967 34453 14.4% -99.9% -99.9% 16947 0.00 -99.9% -0.7 1 0.478 2239 total 1618081 135255 215141 62.9% 42.0% 43.4% 1616551 1.78 43.9% 99.6* -2 0.526 120114
 
a b ISa (see Diederichs, Acta Cryst. (2010). D66, 733-740) 7.775E-01 7.336E-03 13.24
 
0 overloaded reflections out of 1638168 total
+
Click for more information/plots
 
 
 
2.5. Scaling
 
 
Running with arguments "-mtz XDS_ASCII.mtz AutoProcScaleStatsUseMrfanaIgnoreIceRingShells=yes AutoProcScaleStatsUseMrfanaIgnoreIceRingReso="3.677 3.643:2.257 2.223:1.956 1.934:1.926 1.904:1.897 1.863" -noANO autoPROC_ScaleWithXscale=no"
 
RESOLUTION RUN 1 109.20 3.6959 ! recommended resolution cut based on CC< 0.300
 
NOTE : AIMLESS (version 0.6.2), CCP4 7.0.050
 
Cell: 69.05 153.95 154.90 90.00 90.00 90.00 Wavelength: 1.03320 A Run number: 1 consists of batches 1 to 1800 Resolution range for run: 109.19 3.70 Phi range: -20.00 to 340.00
 
The statistics below are for all measurements used during scale determination
 
Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 109.191 109.191 3.760 High resolution limit 3.696 10.030 3.696 Rmerge (all I+ & I-) 0.109 0.058 5.084 Rmerge (within I+/I-) 0.114 0.058 4.844 Rmeas (all I+ & I-) 0.113 0.061 5.276 Rmeas (within I+/I-) 0.124 0.063 5.211 Rpim (all I+ & I-) 0.032 0.019 1.400 Rpim (within I+/I-) 0.046 0.024 1.915 Total number of observations 239458 11080 12580 Total number unique 18326 1004 903 Mean(I)/sd(I) 11.1 34.6 0.7 Completeness 99.9 99.2 100.0 Multiplicity 13.1 11.0 13.9 CC(1/2) 0.994 0.992 0.502 Anomalous completeness 100.0 99.9 100.0 Anomalous multiplicity 7.1 6.8 7.3 CC(ano) -0.552 -0.575 0.036 |DANO|/sd(DANO) 0.645 0.455 0.678
+
Click for more information/plots - scale determination
 
 
 

 
The statistics below are for all measurements up to the maximum resolution as determined by STARANISO
 
Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 109.191 109.191 3.397 High resolution limit 3.340 9.063 3.340 Rmerge (all I+ & I-) 0.136 0.057 18.803 Rmerge (within I+/I-) 0.145 0.058 18.603 Rmeas (all I+ & I-) 0.142 0.060 19.519 Rmeas (within I+/I-) 0.157 0.063 20.036 Rpim (all I+ & I-) 0.040 0.018 5.203 Rpim (within I+/I-) 0.059 0.023 7.416 Total number of observations 314989 15525 16902 Total number unique 24166 1355 1224 Mean(I)/sd(I) 8.5 35.1 0.2 Completeness (spherical) 97.7 99.3 99.9 Completeness (ellipsoidal) 98.8 99.3 98.2 Multiplicity 13.0 11.5 13.8 CC(1/2) 0.997 0.996 0.092 Anomalous completeness (spherical) 97.6 99.9 100.0 Anomalous completeness (ellipsoidal) 98.8 99.9 100.0 Anomalous multiplicity 7.0 6.9 7.2 CC(ano) -0.502 -0.544 0.033 |DANO|/sd(DANO) 0.641 0.456 0.620
+
Click for more information/plots - all measurements
 
 
 

 
The statistics below are for all observations up to the maximum resolution as determined by STARANISO
 
Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 109.191 109.191 3.755 High resolution limit 3.340 10.764 3.340 Rmerge (all I+ & I-) 0.099 0.057 1.723 Rmerge (within I+/I-) 0.104 0.058 1.732 Rmeas (all I+ & I-) 0.104 0.060 1.801 Rmeas (within I+/I-) 0.113 0.063 1.883 Rpim (all I+ & I-) 0.029 0.018 0.513 Rpim (within I+/I-) 0.042 0.024 0.729 Total number of observations 215893 8964 9651 Total number unique 16654 833 834 Mean(I)/sd(I) 12.2 34.2 1.5 Completeness (spherical) 67.4 98.9 11.6 Completeness (ellipsoidal) 92.5 98.9 58.7 Multiplicity 13.0 10.8 11.6 CC(1/2) 0.996 0.995 0.638 Anomalous completeness (spherical) 65.9 99.8 10.4 Anomalous completeness (ellipsoidal) 92.1 99.8 55.8 Anomalous multiplicity 7.0 6.7 6.5 CC(ano) -0.547 -0.541 -0.063 |DANO|/sd(DANO) 0.647 0.465 0.666
+
Click for more information/plots - all observations
 
 
 
REMARK 200 section written as remark200.pdb - corresponding to truncate.mtz
 
REMARK 200 section (for data from STARANISO) written as staraniso_remark200.pdb - corresponding to staraniso_alldata.mtz
 
2.6. Anisotropy analysis
 
 
STARANISO analyses merged intensity data for anisotropy of diffraction, applies an anisotropic cut-off as well as a correction and finally performs Bayesian estimation of structure amplitudes. See also STARANISO server and program details.
 
Resolution limits & eigenvectors of ellipsoid fitted to resolution cut-off surface: 3.936 1.0000 0.0000 0.0000 _a_* 3.308 0.0000 1.0000 0.0000 _b_* 3.955 0.0000 0.0000 1.0000 _c_* Lowest cut-off resolution limit: 4.177 at reflection 12 5 25 in direction 0.426 _a_* + 0.177 _b_* + 0.887 _c_* Worst resolution limit after cut-off: 4.316 at reflection 16 0 0 in direction _a_* Best resolution limit after cut-off: 3.340 at reflection 1 46 2 in direction 0.022 _a_* + 0.999 _b_* + 0.043 _c_*
 
Because the cut-off surface is likely to be only very approximately ellipsoidal, in part due to variations in reflection redundancy arising from the chosen collection strategy, the directions of the worst and best resolution limits may not correspond with the reciprocal axes, even in high-symmetry space groups (the only constraint being that the surface must have point symmetry at least that of the Laue class).
 
Fraction of data inside cut-off surface: 16.4% ( 16654 / 101365) Fraction of cut-off surface above threshold: 0.4% ( 5 / 1209)
 
Scale: 1.0948 [ = factor to place Iobs on same scale as Iprofile/100.] Beq: 187.94 [ = equivalent overall isotropic B factor on Fs.] B11 B22 B33 Delta-B tensor: 35.91 -49.01 13.10
 
The delta-B tensor is the overall anisotropy tensor on Fs after subtraction of Beq from its diagonal elements (so trace = 0).
 
Eigenvalues (E) & eigenvectors of overall anisotropy (B) tensor on Fs: 223.85 1.0000 0.0000 0.0000 _a_* 138.93 0.0000 1.0000 0.0000 _b_* 201.04 0.0000 0.0000 1.0000 _c_*
 
The eigenvalues and eigenvectors of the overall B tensor are the squares of the lengths and the directions of the principal axes of the ellipsoid that represents the tensor.
 
Delta-B eigenvalues: 35.91 -49.01 13.10
 
The delta-B eigenvalues are the eigenvalues of the overall anisotropy tensor after subtraction of Beq (so sum = 0).
 
Anisotropy ratio: 0.452 [ = (Emax - Emin) / Beq ] Fractional anisotropy: 0.230 [ = sqrt(1.5 Sum_i (E_i - Beq)^2 / Sum_i E_i^2) ] Anisotropic S/N ratio: 12.81 [ = max_h | exp(4 pi^2 s~_h delta(B) s_h) - 1 | <I_h/sd(I_h)> ]
 
The 'anisotropic S/N ratio', unlike the 'anisotropy ratio' or the 'fractional anisotropy' shown above, in addition to the anisotropy of the B tensor, takes both the resolution and the local mean I/sd(I) into account.
 
Output file created after STARANISO analysis of anisotropy = staraniso_alldata.mtz. This contains intensities and amplitudes (after applying an anisotropic high-resolution cut-off and correction) and can be used for all subsequent stages, e.g. refinement in BUSTER.
 
For details see staraniso_alldata.log
 
Reciprocal plane plots generated from STARANISO analysis - see below.
 
STARANISO (0kl)
 
STARANISO (h0l)
 
STARANISO (hk0)
 
STARANISO (0qr)
 
STARANISO (p0r)
 
STARANISO (pq0)
 
2.7. Finalising
 
 
Output file created (classical isotropic treatment of data) = truncate-unique.mtz - see also table1 stats xml
 
Spacegroup name P212121 Unit cell parameters 69.049 153.948 154.896 90.0 90.0 90.0 Wavelength 1.03320 A Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 109.191 109.191 3.760 High resolution limit 3.696 10.030 3.696 Rmerge (all I+ & I-) 0.109 0.058 5.084 Rmerge (within I+/I-) 0.114 0.058 4.844 Rmeas (all I+ & I-) 0.113 0.061 5.276 Rmeas (within I+/I-) 0.124 0.063 5.211 Rpim (all I+ & I-) 0.032 0.019 1.400 Rpim (within I+/I-) 0.046 0.024 1.915 Total number of observations 239458 11080 12580 Total number unique 18326 1004 903 Mean(I)/sd(I) 11.1 34.6 0.7 Completeness 99.9 99.2 100.0 Multiplicity 13.1 11.0 13.9 CC(1/2) 0.994 0.992 0.502 Anomalous completeness 100.0 99.9 100.0 Anomalous multiplicity 7.1 6.8 7.3 CC(ano) -0.552 -0.575 0.036 |DANO|/sd(DANO) 0.645 0.455 0.678
 
Final output file created (including analysis of anisotropy via STARANISO) = staraniso_alldata-unique.mtz (see above for detailed analysis of anisotropy) - see also table1 stats xml
 
Spacegroup name P212121 Unit cell parameters 69.049 153.948 154.896 90.0 90.0 90.0 Wavelength 1.03320 A Resolution limits & eigenvectors of ellipsoid fitted to resolution cut-off surface: 3.936 1.0000 0.0000 0.0000 _a_* 3.308 0.0000 1.0000 0.0000 _b_* 3.955 0.0000 0.0000 1.0000 _c_* Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 109.191 109.191 3.755 High resolution limit 3.340 10.764 3.340 Rmerge (all I+ & I-) 0.099 0.057 1.723 Rmerge (within I+/I-) 0.104 0.058 1.732 Rmeas (all I+ & I-) 0.104 0.060 1.801 Rmeas (within I+/I-) 0.113 0.063 1.883 Rpim (all I+ & I-) 0.029 0.018 0.513 Rpim (within I+/I-) 0.042 0.024 0.729 Total number of observations 215893 8964 9651 Total number unique 16654 833 834 Mean(I)/sd(I) 12.2 34.2 1.5 Completeness (spherical) 67.4 98.9 11.6 Completeness (ellipsoidal) 92.5 98.9 58.7 Multiplicity 13.0 10.8 11.6 CC(1/2) 0.996 0.995 0.638 Anomalous completeness (spherical) 65.9 99.8 10.4 Anomalous completeness (ellipsoidal) 92.1 99.8 55.8 Anomalous multiplicity 7.0 6.7 6.5 CC(ano) -0.547 -0.541 -0.063 |DANO|/sd(DANO) 0.647 0.465 0.666
 

 
XML file written as ./autoPROC.xml
 
XML file written as ./autoPROC_staraniso.xml (for /mnt/beegfs/jsmith/23IDB_2018_02_07_cbf/GJD/FabZ_his_acpP_144/process/autoproc-Final/./FabZ_his_acpP_144_5/staraniso_alldata-unique.mtz)
 
Summary of process output also created as HTML. Please point your browser to "file:///mnt/beegfs/jsmith/23IDB_2018_02_07_cbf/GJD/FabZ_his_acpP_144/process/autoproc-Final/./summary.html".


Elapsed time = 1385 seconds