Data quality metrics extracted from 8d8i.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 8D8I 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
2017-03-15
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9786
Software
Data processing
_software.classification
autoPROC
Data reduction
_software.classification
XDS (jan 10, 2022)
Data scaling
_software.classification
STARANISO (2.3.77)
Phasing
_software.classification
PHASER (2.8.3)
Refinement
_software.classification
BUSTER (2.11.8)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
115.073 115.073 107.320 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97860 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]
2.704 Å 1.0000 0.0000 0.0000
2.704 Å 0.0000 0.0000 0.0000
2.413 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
 73.027 73.027 2.734
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.504 7.458 2.504
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.069 0.029 1.514
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.074 0.031 1.602
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.026 0.011 0.517
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 58812 2682 3274
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 7248 385 350
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 18.44 51.19 1.42
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 75.7 96.0 16.1
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 85.5 96.0 32.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 8.1 7.0 9.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.559
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 73.2 91.0 15.2
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 83.2 91.0 31.5
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 4.3 4.1 5.0
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.069 -0.113 -0.110
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.779 0.725 0.704

Refinement
PDB entry ID
_entry.id
8D8I
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-06-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
73.0 - 2.504 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2052 / 0.2395
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
In house structure