Data quality metrics extracted from 8rpc.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 8RPC 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
APS BEAMLINE 17-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2022-07-22
Detector
_diffrn_detector.type
DECTRIS EIGER2 S 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.00000
Software
Data processing #1
_software.classification
autoPROC (Jan 10, 2022)
Data processing #2
_software.classification
autoPROC (2.3.87)
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
Aimless (0.7.8)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.11.8)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
69.627 128.801 108.220 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 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]
2.233 Å 1.0000 0.0000 0.0000
2.045 Å 0.0000 0.0000 0.0000
2.476 Å 0.0000 0.0000 0.0000

Criteria used in determination of diffraction limits:
local <I/sigmaI>≥1.20

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 64.400 64.400 2.261
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.079 6.433 2.079
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.155 0.084 0.605
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.169 0.091 0.742
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.066 0.035 0.422
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 136944 7010 3148
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 22013 1100 1102
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.94 15.35 1.54
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 74.3 99.9 17.0
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 93.0 99.9 65.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.2 6.4 2.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.993 0.994 0.638
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 72.6 100.0 15.4
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 91.7 100.0 60.8
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 3.3 3.7 1.6
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.019 -0.047 0.027
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.784 0.698 0.759

Refinement
PDB entry ID
_entry.id
8RPC
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-01-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
22.4 - 2.079 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1990 / 0.2571
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given