Results - EP

Calculations ended successfully.

Input parameters

Project:EP
High resolution diffraction limits:1.44 Å, 1.35 Å, 1.30 Å, 1.25 Å, 1.20 Å, 1.15 Å, 1.10 Å, 1.05 Å
Initial structure model:4Y4G_noW_noLIG_shaken.pdb
Merged diffraction data:EP_R.mtz
Unmerged diffraction data:XDS_ASCII.HKL
Number of pre-refinement cycles that will be performed before the paired refinement protocol:15
Data with FreeRflag set 0 will be excluded during refinement.

Run details and program versions

Working directory:/public/pairef_datasets/publication_examples/3-4_EP/pairef_EP
Run date and time:2020-05-26 11:37:12
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: EP_R-values.csv
# Shell      Rwork(init) Rwork(fin) Rwork(diff)   Rfree(init) Rfree(fin) Rfree(diff)
1.44A->1.35A      0.2015     0.2009     -0.0006        0.2569     0.2542     -0.0027
1.35A->1.30A      0.2074     0.2073     -0.0001        0.2566     0.2556     -0.0010
1.30A->1.25A      0.2117     0.2121      0.0004        0.2590     0.2587     -0.0003
1.25A->1.20A      0.2171     0.2187      0.0016        0.2623     0.2616     -0.0007
1.20A->1.15A      0.2240     0.2335      0.0095        0.2656     0.2711      0.0055
1.15A->1.10A      0.2337     0.2411      0.0074        0.2712     0.2762      0.0050
1.10A->1.05A      0.2461     0.2503      0.0042        0.2803     0.2820      0.0017

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

Rgap
Raw data: EP_Rgap.csv

Note: The R-values were calculated at 1.44 Å resolution.

Dependence on resolution

Rfree CCfree
Rwork CCwork
Raw data: No_work_free_reflections

Optical resolution

Optical resolution
Raw data: EP_Optical_resolution.csv

Merging statistics

CC Intensities Comp_Mult Rmerge_Rmeas_Rpim No_reflections

Raw data: EP_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     42.68   4.77   6511   1646    3.96  99.58     198.1    41.3    0.024    0.027    0.013   0.999  -0.001   0.9997
02      4.77   3.37  10618   2984    3.56  99.60     269.3    36.7    0.025    0.030    0.015   0.999  -0.098   0.9997
03      3.37   2.75  14924   3814    3.91  99.17     112.3    26.3    0.040    0.046    0.023   0.998  -0.031   0.9995
04      2.75   2.38  17054   4492    3.80  98.99      55.7    17.9    0.059    0.068    0.034   0.996   0.016   0.9990
05      2.38   2.14  17117   4812    3.56  98.61      41.7    13.8    0.074    0.087    0.045   0.993   0.031   0.9982
06      2.14   1.95  21801   5624    3.88  98.36      29.6    11.5    0.094    0.110    0.055   0.990   0.013   0.9975
07      1.95   1.80  24698   6237    3.96  98.10      15.4     7.3    0.156    0.180    0.089   0.976   0.013   0.9939
08      1.80   1.69  23067   6065    3.80  97.78       8.6     4.5    0.245    0.285    0.144   0.941   0.044   0.9847
09      1.69   1.59  25972   7046    3.69  97.40       5.5     3.0    0.361    0.423    0.217   0.871   0.043   0.9649
10      1.59   1.51  27217   6983    3.90  96.78       3.9     2.3    0.490    0.568    0.284   0.822   0.041   0.9499
11      1.51   1.44  29343   7460    3.93  96.32       2.8     1.7    0.672    0.777    0.385   0.694   0.035   0.9052
12      1.44   1.35  44398  11896    3.73  96.04       1.9     1.1    0.967    1.128    0.573   0.521   0.020   0.8277
13      1.35   1.30  30329   8072    3.76  95.49       1.3     0.7    1.359    1.585    0.806   0.385   0.032   0.7456
14      1.30   1.25  36280   9338    3.89  95.05       1.0     0.6    1.728    2.003    1.002   0.288   0.032   0.6687
15      1.25   1.20  42646  10944    3.90  94.61       0.8     0.5    2.158    2.500    1.247   0.225   0.038   0.6061
16      1.20   1.15  47423  12864    3.69  94.05       0.6     0.3    2.764    3.235    1.656   0.156   0.038   0.5195
17      1.15   1.10  58651  15099    3.88  93.26       0.5     0.2    3.569    4.138    2.070   0.099   0.037   0.4245
18      1.10   1.05  54538  15315    3.56  79.14       0.2     0.1    5.979    6.987    3.564   0.042   0.025   0.2839

Statistics vs. cycle

1.44A statistics vs. cycle, flag 00
Log file from refinement at 1.44 Å
Structure model refined at 1.44 Å PDB mmCIF
1.35A statistics vs. cycle, flag 00
Log file from refinement at 1.35 Å
Structure model refined at 1.35 Å PDB mmCIF
1.30A statistics vs. cycle, flag 00
Log file from refinement at 1.30 Å
Structure model refined at 1.30 Å PDB mmCIF
1.25A statistics vs. cycle, flag 00
Log file from refinement at 1.25 Å
Structure model refined at 1.25 Å PDB mmCIF
1.20A statistics vs. cycle, flag 00
Log file from refinement at 1.20 Å
Structure model refined at 1.20 Å PDB mmCIF
1.15A statistics vs. cycle, flag 00
Log file from refinement at 1.15 Å
Structure model refined at 1.15 Å PDB mmCIF
1.10A statistics vs. cycle, flag 00
Log file from refinement at 1.10 Å
Structure model refined at 1.10 Å PDB mmCIF
1.05A statistics vs. cycle, flag 00
Log file from refinement at 1.05 Å
Structure model refined at 1.05 Å PDB mmCIF

References

Please reference the used software: