Data quality metrics extracted from 8q68.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 8Q68 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
2022-06-09
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9801
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
STARANISO (2.3.77)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.11.8 (8-JUN-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}
36.646 89.726 136.270 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98010 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]
1.580 Å 1.0000 0.0000 0.0000
2.192 Å 0.0000 0.0000 0.0000
1.754 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
 74.940 74.940 1.808
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.580 5.379 1.580
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.136 0.047 1.187
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.151 0.052 1.322
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.065 0.023 0.570
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 182072 8327 8725
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 34809 1753 1738
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 8.68 22.75 1.66
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 55.6 99.0 8.5
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 84.0 99.0 45.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.2 4.8 5.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.998 0.566
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 52.6 94.8 8.1
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 80.4 94.8 43.4
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 2.8 2.9 2.6
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.043 0.058 0.034
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.789 0.673 0.808

Refinement
PDB entry ID
_entry.id
8Q68
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-08-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
74.9 - 1.580 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2087 / 0.2604
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