Results - TL_step0-10A

Calculations ended successfully.

Input parameters

Project:TL_step0-10A
High resolution diffraction limits:1.80 Å, 1.70 Å, 1.60 Å, 1.50 Å, 1.40 Å, 1.30 Å
Initial structure model:3n21_edit05_refmac1.pdb
Merged diffraction data:AUTOMATIC_DEFAULT_free_R.mtz
Unmerged diffraction data:AUTOMATIC_DEFAULT_scaled_unmerged.mtz
Data with FreeRflag set 0 will be excluded during refinement.

Run details and program versions

Working directory:/public/pairef_datasets/publication_examples/3-2_TL/pairef_TL_step0-10A
Run date and time:2020-05-26 11:52:12
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
WARNING: The version of REFMAC5 used for refinement of the input structure model `3n21_edit05_refmac1.pdb` (5.8.0257) is not the same as the version of REFMAC5 that is now installed and used during paired refinement (5.8.0258). The results from PAIREF could be misleading. Consider refinement of the structure model `3n21_edit05_refmac1.pdb` using the installed version of REFMAC5. This could be performed using the arguments --refmac --prerefinement-ncyc

Overall values

R-values
Raw data: TL_step0-10A_R-values.csv
# Shell      Rwork(init) Rwork(fin) Rwork(diff)   Rfree(init) Rfree(fin) Rfree(diff)
1.80A->1.70A      0.1580     0.1596      0.0016        0.1954     0.1943     -0.0011
1.70A->1.60A      0.1624     0.1633      0.0009        0.1959     0.1951     -0.0008
1.60A->1.50A      0.1679     0.1681      0.0002        0.1994     0.1985     -0.0009
1.50A->1.40A      0.1742     0.1744      0.0002        0.2037     0.2038      0.0001
1.40A->1.30A      0.1806     0.1810      0.0004        0.2086     0.2083     -0.0003

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

Rgap
Raw data: TL_step0-10A_Rgap.csv

Note: The R-values were calculated at 1.80 Å resolution.

Dependence on resolution

Rfree CCfree
Rwork CCwork
Raw data: No_work_free_reflections

Optical resolution

Optical resolution
Raw data: TL_step0-10A_Optical_resolution.csv

Merging statistics

CC Intensities Comp_Mult Rmerge_Rmeas_Rpim No_reflections

Raw data: TL_step0-10A_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     67.79   4.77 125941   1831   68.78 100.00      26.5    56.8    0.071    0.072    0.008   1.000   0.704   1.0000
02      4.77   3.37 232091   3108   74.68  99.97      28.4    56.4    0.088    0.089    0.010   1.000   0.503   1.0000
03      3.37   2.75 301747   3938   76.62  99.92      11.7    33.1    0.150    0.151    0.017   0.999   0.355   0.9997
04      2.75   2.38 342932   4589   74.73  99.59       5.0    19.5    0.255    0.257    0.029   0.997   0.231   0.9992
05      2.38   2.13 396759   5102   77.77  99.20       2.8    13.4    0.379    0.381    0.042   0.994   0.147   0.9985
06      2.13   1.94 427018   5775   73.94  98.79       1.5     8.4    0.595    0.599    0.068   0.986   0.049   0.9965
07      1.94   1.80 455635   5900   77.23  98.38       0.6     4.8    1.040    1.046    0.117   0.965   0.052   0.9911
08      1.80   1.70 403806   5435   74.30  97.96       0.3     2.8    1.741    1.753    0.200   0.723   0.010   0.9161
09      1.70   1.60 517662   6831   75.78  97.47       0.2     1.6    2.872    2.891    0.326   0.657   0.022   0.8905
10      1.60   1.50 510558   8252   61.87  91.80       0.1     0.8    4.789    4.828    0.598   0.445   0.009   0.7848
11      1.50   1.40 299987   7139   42.02  61.05       0.0     0.2    9.608    9.727    1.445   0.077   0.023   0.3781
12      1.40   1.31  84121   4154   20.25  32.19       0.0    -0.1   20.319   20.855    4.431   0.019   0.010   0.1931
		

Statistics vs. cycle

1.70A statistics vs. cycle, flag 00
Log file from refinement at 1.70 Å
Structure model refined at 1.70 Å PDB mmCIF
1.60A statistics vs. cycle, flag 00
Log file from refinement at 1.60 Å
Structure model refined at 1.60 Å PDB mmCIF
1.50A statistics vs. cycle, flag 00
Log file from refinement at 1.50 Å
Structure model refined at 1.50 Å PDB mmCIF
1.40A statistics vs. cycle, flag 00
Log file from refinement at 1.40 Å
Structure model refined at 1.40 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

References

Please reference the used software: