Data quality metrics extracted from 8qn5.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 8QN5 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
2019-04-15
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.980131
Software
Data processing #1
_software.classification
autoPROC (1.0.5 20230726)
Data processing #2
_software.classification
autoPROC (Jun 30, 2023)
Data processing #3
_software.classification
autoPROC (2.3.94)
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
Aimless (0.7.13)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.4)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
95.635 83.064 126.258 90.00 111.66 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98013 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]
1.544 Å 0.9903 0.0000 0.1394
1.697 Å 0.0000 0.0000 0.0000
1.702 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
 117.345 117.345 1.684
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.544 4.583 1.544
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.067 0.036 0.798
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.073 0.039 0.870
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.027 0.015 0.339
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 1487808 74714 65188
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 211264 10563 10563
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.57 36.07 1.62
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 78.6 100.0 17.2
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 94.7 100.0 62.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.0 7.1 6.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.997 0.752
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 78.2 99.8 15.8
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 94.6 99.8 57.6
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 3.6 3.7 3.3
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.166 -0.081 -0.010
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.598 0.521 0.504

Refinement
PDB entry ID
_entry.id
8QN5
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-09-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
117.3 - 1.544 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1828 / 0.2078
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