Data quality metrics extracted from 8reo.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 8REO 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
2021-10-20
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97856
Software
Data processing
_software.classification
autoPROC
Data reduction
_software.classification
XDS (Jan 10, 2022)
Data scaling #1
_software.classification
Aimless (0.7.7)
Data scaling #2
_software.classification
STARANISO (2.3.79)
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}
54.094 115.964 140.527 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]
2.781 Å 1.0000 0.0000 0.0000
2.291 Å 0.0000 0.0000 0.0000
1.968 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
 89.442 89.442 2.241
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.030 6.638 2.030
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.120 0.044 1.433
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.128 0.048 1.521
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.044 0.017 0.505
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 310724 13994 16484
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 36654 1833 1834
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.10 31.85 1.52
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 63.2 99.9 12.5
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 93.6 99.9 68.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 8.5 7.6 9.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.660
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 61.7 99.9 11.6
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 93.5 99.9 68.9
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 4.5 4.4 4.8
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.101 -0.163 -0.035
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.770 0.707 0.732

Refinement
PDB entry ID
_entry.id
8REO
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-12-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.1 - 2.030 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2109 / 0.2365
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