Data quality metrics extracted from 9cqg.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 9CQG 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
2021-03-18
Detector
_diffrn_detector.type
DECTRIS EIGER2 X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0
Software
Data processing
_software.classification
autoPROC
Data reduction
_software.classification
XDS (Feb 5, 2021)
Data scaling #1
_software.classification
Aimless (0.7.4)
Data scaling #2
_software.classification
STARANISO (2.3.63)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.11.8)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
87.299 91.995 123.580 85.23 70.69 83.23
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]
3.041 Å 0.8277 -0.4190 0.3733
2.647 Å 0.0000 0.0000 0.0000
2.473 Å 0.0000 0.0000 0.0000

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 116.500 116.500 2.709
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.474 6.992 2.474
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.085 0.038 0.786
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.106 0.047 0.988
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.061 0.027 0.590
Total number of observations 
_reflns.pdbx_number_measured_all
 233970 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 89165 5591 4158
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 7.87 18.24 1.50
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical
 69.4 - -
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal
 90.9 - -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.6 2.8 2.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.996 0.455
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous
 62.1 - -
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous
 81.4 - -
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous
 1.4 - -
CC(ano) 
_reflns.pdbx_CC_half_anomalous
 -0.099 - -
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous
 0.791 - -

Refinement
PDB entry ID
_entry.id
9CQG
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-07-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
116.5 - 2.474 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2435 / 0.2640
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