Results - BO

Calculations ended successfully.

Input parameters

Project:BO
High resolution diffraction limits:2.59 Å, 2.50 Å, 2.40 Å, 2.30 Å
Initial structure model:BO_edit94_refmac1.pdb
Merged diffraction data:BO_R.mtz
Unmerged diffraction data:XDS_ASCII.HKL
Crystallographic restraints:merge_TRP-HIS_FC6.cif
Keywords for REFMAC5:setting.com
Weight matrix for REFMAC5:0.0480
Number of refinement cycles that will be performed in every resolution step:10
Number of pre-refinement cycles that will be performed before the paired refinement protocol:10
Data with FreeRflag set 0 will be excluded during refinement.

Run details and program versions

Working directory:/public/pairef_datasets/publication_examples/3-6_BO/pairef_BO
Run date and time:2020-05-26 11:53:54
user@host:maly@localhost
PAIREF version:1.1.0
REFMAC5 version:5.8.0258
Python version and executable:2.7.15 /protein2/phenix/phenix-1.16-3546/build/../conda_base/bin/python2.7
matplotlib version:2.2.3

Overall values

R-values
Raw data: BO_R-values.csv
# Shell      Rwork(init) Rwork(fin) Rwork(diff)   Rfree(init) Rfree(fin) Rfree(diff)
2.59A->2.50A      0.1760     0.1754     -0.0006        0.2410     0.2419      0.0009
2.50A->2.40A      0.1880     0.1874     -0.0006        0.2512     0.2526      0.0014
2.40A->2.30A      0.2001     0.2000     -0.0001        0.2624     0.2637      0.0013

Note: For each incremental step of resolution from X->Y, the R-values were calculated at resolution X.

Rgap
Raw data: BO_Rgap.csv

Note: The R-values were calculated at 2.59 Å resolution.

Dependence on resolution

Rfree CCfree
Rwork CCwork
Raw data: No_work_free_reflections

Optical resolution

Optical resolution
Raw data: BO_Optical_resolution.csv

Merging statistics

CC Intensities Comp_Mult Rmerge_Rmeas_Rpim No_reflections

Raw data: BO_merging_stats.csv

#shell d_max  d_min   #obs  #uniq   mult.  %comp       <I>  <I/sI>    r_mrg   r_meas    r_pim   cc1/2   cc_ano     cc* 
01     47.35   8.03  13105   1720    7.62  99.59     384.0    40.9    0.038    0.040    0.014   0.999   0.214   0.9997
02      8.03   5.73  23998   2921    8.22 100.00     193.6    28.5    0.063    0.067    0.023   0.998   0.092   0.9995
03      5.73   4.74  28851   3458    8.34 100.00     242.6    29.1    0.061    0.065    0.022   0.998   0.034   0.9995
04      4.74   4.10  36579   4349    8.41 100.00     258.3    27.6    0.065    0.070    0.024   0.998   0.016   0.9995
05      4.10   3.66  41914   4954    8.46 100.00     193.4    21.0    0.090    0.096    0.033   0.997  -0.002   0.9992
06      3.66   3.34  45996   5418    8.49  99.98     121.4    14.0    0.145    0.154    0.052   0.993   0.019   0.9982
07      3.34   3.09  50156   5898    8.50 100.00      73.1     8.6    0.247    0.263    0.089   0.984   0.017   0.9960
08      3.09   2.89  53641   6305    8.51 100.00      44.5     5.5    0.396    0.421    0.143   0.960   0.011   0.9897
09      2.89   2.73  54665   6426    8.51 100.00      27.6     3.4    0.650    0.691    0.235   0.891   0.016   0.9708
10      2.73   2.59  50143   7020    7.14 100.00      18.1     2.0    0.942    1.017    0.377   0.728  -0.006   0.9179
11      2.59   2.50  27420   5353    5.12  99.79      13.5     1.2    1.198    1.338    0.584   0.524   0.025   0.8293
12      2.50   2.40  27592   6777    4.07  97.54      11.2     0.9    1.396    1.613    0.785   0.283   0.008   0.6642
13      2.40   2.30  24246   7300    3.32  89.13       8.7     0.6    1.795    2.145    1.140   0.176   0.007   0.5471
		

Statistics vs. cycle

2.59A statistics vs. cycle, flag 00
Log file from refinement at 2.59 Å
Structure model refined at 2.59 Å PDB mmCIF
2.50A statistics vs. cycle, flag 00
Log file from refinement at 2.50 Å
Structure model refined at 2.50 Å PDB mmCIF
2.40A statistics vs. cycle, flag 00
Log file from refinement at 2.40 Å
Structure model refined at 2.40 Å PDB mmCIF
2.30A statistics vs. cycle, flag 00
Log file from refinement at 2.30 Å
Structure model refined at 2.30 Å PDB mmCIF

References

Please reference the used software: