Data quality metrics extracted from 9ckj.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 9CKJ 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 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2022-06-11
Detector
_diffrn_detector.type
DECTRIS EIGER2 X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.54
Software
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
HKL-3000
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.3)
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}
41.884 76.025 258.641 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.54000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.290
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.250 6.100 2.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.118 0.055 0.548
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.128 0.060 0.614
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.048 0.023 0.268
Total number of observations 
_reflns.pdbx_number_measured_all
 270070 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 39221 2176 1639
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 11.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.9 97.6 82.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.9 6.5 4.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.988 0.998 0.729

Refinement
PDB entry ID
_entry.id
9CKJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-07-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.9 - 2.250 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2190 / 0.2610
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