Data quality metrics extracted from 7kka.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 7KKA 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 21-ID-D
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-D
Temperature [K]
_diffrn.ambient_temp
80
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-12-06
Detector
_diffrn_detector.type
DECTRIS EIGER2 X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91840
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
Aimless (0.5.27)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.17.1_3660)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
87.391 87.391 141.910 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.91840 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 39.080 39.080 2.600
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 9.010 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.146 0.061 1.914
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.152 0.064 1.986
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.041 0.018 0.525
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 502931 11067 58189
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 36655 803 4117
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 11.90 38.50 1.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 98.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.7 13.8 14.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.997 0.611

Refinement
PDB entry ID
_entry.id
7KKA
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-10-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
39.1 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2400 / 0.2522
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5A43