Data quality metrics extracted from 8c6r.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 8C6R at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
SOLEIL BEAMLINE PROXIMA 2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SOLEIL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PROXIMA 2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-03-26
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97856
Software
Data processing #1
_software.classification
autoPROC
Data processing #2
_software.classification
autoPROC (Jan 10, 2022)
Data processing #3
_software.classification
autoPROC (2.3.63)
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.4)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
53.339 59.341 181.378 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97856 Å

Diffraction limits
_reflns.pdbx_aniso_diffraction_limit_{1,2,3}
Principal axes of ellipsoid fitted to diffraction cut-off surface
_reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3]
3.219 Å 1.0000 0.0000 0.0000
2.323 Å 0.0000 0.0000 0.0000
1.811 Å 0.0000 0.0000 0.0000

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 90.689 90.689 2.145
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.884 6.905 1.884
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.140 0.045 1.532
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.146 0.047 1.614
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.041 0.013 0.495
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 282491 13455 11289
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 21932 1097 1098
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.50 38.37 1.68
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 46.2 99.6 7.3
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 91.5 99.6 64.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 12.9 12.3 10.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.587
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 43.8 100.0 6.1
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 90.9 100.0 62.1
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 7.0 7.5 5.8
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.149 -0.395 -0.035
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.753 0.633 0.749

Refinement
PDB entry ID
_entry.id
8C6R
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-01-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
26.9 - 1.884 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2078 / 0.2507
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4ZEB