Data quality metrics extracted from 8cb9.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 8CB9 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 1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SOLEIL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PROXIMA 1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-06-13
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9840
Software
Data processing #1
_software.classification
autoPROC
Data processing #2
_software.classification
autoPROC (Feb 5, 2021)
Data processing #3
_software.classification
autoPROC (2.3.63)
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
autoPROC (0.7.4)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
BUSTER (2.10.4 (21-NOV-2022))
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}
42.922 59.183 183.329 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98400 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]
2.384 Å 1.0000 0.0000 0.0000
1.769 Å 0.0000 0.0000 0.0000
1.740 Å 0.0000 0.0000 0.0000

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 91.665 91.664 1.924
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.790 5.633 1.790
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.074 0.034 1.221
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.077 0.036 1.331
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.022 0.011 0.508
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 406524 18589 10006
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 32306 1614 1616
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 16.28 50.07 1.21
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 71.7 99.9 18.8
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 91.9 99.9 49.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 12.6 11.5 6.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.527
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 70.4 100.0 17.4
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 91.8 100.0 48.6
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 6.7 6.9 3.3
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.375 -0.618 -0.102
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.705 0.636 0.654

Refinement
PDB entry ID
_entry.id
8CB9
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-01-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
23.6 - 1.790 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2279 / 0.2712
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
8C6R