Data quality metrics extracted from 7kn3.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 7KN3 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 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-07-18
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.03317
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER (2.8.3)
Refinement
_software.classification
PHENIX (1.16_3549)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
191.564 191.564 117.371 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.03317 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.300
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.250 5.550 2.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.098 0.059 0.446
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.106 0.064 0.534
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.040 0.023 0.285
Total number of observations 
_reflns.pdbx_number_measured_all
 475304 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 74079 5108 3622
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 6.00 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.4 100.0 71.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.4 7.4 2.6
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.998 0.775

Refinement
PDB entry ID
_entry.id
7KN3
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-11-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.9 - 2.251 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1863 / 0.2219
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7JMW