Data quality metrics extracted from 6kjj.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 6KJJ 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
SSRF BEAMLINE BL17U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL17U1
Temperature [K]
_diffrn.ambient_temp
77
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2017-06-02
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.5.32)
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.14_3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 4 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
117.988 117.988 52.370 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97900 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 117.990 117.990 2.560
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.490 11.150 2.490
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.098 0.054 0.343
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.102 0.057 0.356
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.028 0.017 0.093
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 184221 1826 13690
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 13437 190 946
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 22.50 32.20 9.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 97.1 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.7 9.6 14.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.982

Refinement
PDB entry ID
_entry.id
6KJJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-07-22
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
39.2 - 2.492 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2029 / 0.2527
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6KJH