Mass: 13805.737 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2 Production host: Escherichia coli (E. coli) / References: UniProt: P0DTC1
Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source
Source: SYNCHROTRON / Site: MAX IV / Beamline: BioMAX / Wavelength: 0.97625 Å
Detector
Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 3, 2022
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 2.424→59.154 Å / Num. obs: 18402 / % possible obs: 99.7 % / Redundancy: 13.39 % Details: Some remarks regarding the mmCIF items written, the PDB Exchange Dictionary (PDBx/mmCIF) Version 5.0 supporting the data files in the current PDB archive (dictionary version 5.325, last ...Details: Some remarks regarding the mmCIF items written, the PDB Exchange Dictionary (PDBx/mmCIF) Version 5.0 supporting the data files in the current PDB archive (dictionary version 5.325, last updated 2020-04-13: http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Index/) and the actual quantities provided by MRFANA (https://github.com/githubgphl/MRFANA) from the autoPROC package (https://www.globalphasing.com/autoproc/). In general, the mmCIF categories here should provide items that are currently used in the PDB archive. If there are alternatives, the one recommended by the PDB developers has been selected. The distinction between *_all and *_obs quantities is not always clear: often only one version is actively used within the PDB archive (or is the one recommended by PDB developers). The intention of distinguishing between classes of reflections before and after some kind of observation criterion was applied, can in principle be useful - but such criteria change in various ways throughout the data processing steps (rejection of overloaded or too partial reflections, outlier/misfit rejections during scaling etc) and there is no retrospect computation of data scaling/merging statistics for the reflections used in the final refinement (where another observation criterion might have been applied). Typical data processing will usually only provide one version of statistics at various stages and these are given in the recommended item here, irrespective of the "_all" and "_obs" connotation, see e.g. the use of _reflns.pdbx_Rmerge_I_obs, _reflns.pdbx_Rrim_I_all and _reflns.pdbx_Rpim_I_all. Please note that all statistics related to "merged intensities" (or "merging") are based on inverse-variance weighting of the individual measurements making up a symmetry-unique reflection. This is standard for several decades now, even if some of the dictionary definitions seem to suggest that a simple "mean" or "average" intensity is being used instead. R-values are always given for all symmetry-equivalent reflections following Friedel's law, i.e. Bijvoet pairs are not treated separately (since we want to describe the overall mean intensity and not the mean I(+) and I(-) here). The Rrim metric is identical to the Rmeas R-value and only differs in name. _reflns.pdbx_number_measured_all is the number of measured intensities just before the final merging step (at which point no additional rejection takes place). _reflns.number_obs is the number of symmetry-unique observations, i.e. the result of merging those measurements via inverse-variance weighting. _reflns.pdbx_netI_over_sigmaI is based on the merged intensities (_reflns.number_obs) as expected. _reflns.pdbx_redundancy is synonymous with "multiplicity". The per-shell item _reflns_shell.number_measured_all corresponds to the overall value _reflns.pdbx_number_measured_all. The per-shell item _reflns_shell.number_unique_all corresponds to the overall value _reflns.number_obs. The per-shell item _reflns_shell.percent_possible_all corresponds to the overall value _reflns.percent_possible_obs. The per-shell item _reflns_shell.meanI_over_sigI_obs corresponds to the overall value given as _reflns.pdbx_netI_over_sigmaI. But be aware of the incorrect definition of the former in the current dictionary! CC1/2: 0.997 / CC1/2 anomalous: -0.062 / Rmerge(I) obs: 0.1428 / Rpim(I) all: 0.0403 / Rrim(I) all: 0.1485 / AbsDiff over sigma anomalous: 0.826 / Net I/σ(I): 13.55 / Num. measured all: 246416 / % possible anomalous: 99.9 / Redundancy anomalous: 7.19
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. measured obs
Num. unique all
Num. unique obs
CC1/2
CC1/2 anomalous
Rpim(I) all
Rrim(I) all
AbsDiff over sigma anomalous
% possible anomalous
Redundancy anomalous
% possible all
6.577-59.154
12.19
0.0523
35.49
12387
12387
1016
1016
0.998
0.214
0.0154
0.0546
1.179
100
7.3
99.6
5.222-6.577
13
0.0786
27.26
12443
12443
957
957
0.997
0.095
0.0225
0.0819
1.03
100
7.3
100
4.562-5.222
13.01
0.0734
28.71
12372
12372
951
951
0.997
-0.114
0.0209
0.0764
0.891
100
7.18
99.8
4.145-4.562
13.3
0.0743
28.21
12287
12287
924
924
0.997
-0.047
0.021
0.0773
0.872
100
7.25
99.9
3.848-4.145
13.43
0.0853
25.69
12473
12473
929
929
0.996
-0.231
0.024
0.0887
0.871
100
7.28
99.9
3.621-3.848
13.56
0.106
21.6
12518
12518
923
923
0.995
-0.222
0.0298
0.1102
0.838
100
7.27
99.9
3.44-3.621
13.64
0.1328
17.53
12673
12673
929
929
0.994
-0.268
0.0372
0.138
0.803
100
7.32
100
3.29-3.44
13.67
0.1755
14.31
12478
12478
913
913
0.989
-0.088
0.0491
0.1823
0.823
100
7.31
99.9
3.163-3.29
12.93
0.2147
11.53
12012
12012
929
929
0.987
-0.098
0.0617
0.2236
0.797
99.8
6.95
99.7
3.054-3.163
13.15
0.2569
9.8
11782
11782
896
896
0.986
-0.04
0.0731
0.2673
0.807
100
6.97
99.8
2.959-3.054
13.5
0.3214
8.44
12431
12431
921
921
0.979
-0.017
0.0902
0.334
0.812
100
7.14
99.7
2.874-2.959
13.37
0.3921
7.03
12096
12096
905
905
0.972
-0.016
0.1104
0.4077
0.773
99.6
7.11
99.8
2.798-2.874
13.52
0.476
6.1
12157
12157
899
899
0.965
0.058
0.1334
0.4947
0.809
99.9
7.13
99.7
2.73-2.798
13.48
0.5632
5.09
12283
12283
911
911
0.94
0.005
0.1575
0.5851
0.766
99.9
7.12
99.6
2.668-2.73
13.56
0.7304
4.03
12024
12024
887
887
0.904
0.001
0.2032
0.7585
0.811
99.9
7.14
99.4
2.611-2.668
13.63
0.7394
3.9
12334
12334
905
905
0.911
-0.067
0.2055
0.7677
0.763
99.9
7.16
99.5
2.559-2.611
13.63
0.8744
3.33
12293
12293
902
902
0.896
-0.008
0.2433
0.9081
0.73
99.8
7.16
99.2
2.511-2.559
13.75
1.0404
2.79
12226
12226
889
889
0.838
-0.114
0.2887
1.0803
0.698
99.8
7.22
99.2
2.466-2.511
13.87
1.2526
2.37
12734
12734
918
918
0.818
-0.044
0.3453
1.2999
0.731
100
7.27
99.7
2.424-2.466
13.82
1.3163
2.34
12413
12413
898
898
0.798
0.032
0.3639
1.3663
0.777
99.6
7.26
99.6
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.4
refinement
XDS
datareduction
Aimless
datascaling
autoPROC
dataprocessing
DIMPLE
phasing
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.424→59.15 Å / Cor.coef. Fo:Fc: 0.918 / Cor.coef. Fo:Fc free: 0.894 / SU R Cruickshank DPI: 0.428 / Cross valid method: THROUGHOUT / SU R Blow DPI: 0.475 / SU Rfree Blow DPI: 0.267 / SU Rfree Cruickshank DPI: 0.263
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2542
884
-
RANDOM
Rwork
0.213
-
-
-
obs
0.2149
18402
99.7 %
-
Displacement parameters
Biso mean: 48.36 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-11.5518 Å2
0 Å2
0 Å2
2-
-
4.8833 Å2
0 Å2
3-
-
-
6.6685 Å2
Refine analyze
Luzzati coordinate error obs: 0.31 Å
Refinement step
Cycle: LAST / Resolution: 2.424→59.15 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3206
0
16
138
3360
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.007
3328
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.93
4528
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1103
SINUSOIDAL
2
X-RAY DIFFRACTION
t_gen_planes
563
HARMONIC
5
X-RAY DIFFRACTION
t_it
3328
HARMONIC
10
X-RAY DIFFRACTION
t_chiral_improper_torsion
439
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_ideal_dist_contact
2712
SEMIHARMONIC
4
X-RAY DIFFRACTION
t_omega_torsion
3.08
X-RAY DIFFRACTION
t_other_torsion
16.81
LS refinement shell
Resolution: 2.424→2.44 Å
Rfactor
Num. reflection
% reflection
Rfree
0.2902
20
-
Rwork
0.2378
-
-
obs
-
-
99.3 %
+
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