Data quality metrics extracted from 7kh5.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 7KH5 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Australian Synchrotron
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MX2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-03-31
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9200
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.5.25)
Phasing #1
_software.classification
Auto-Rickshaw
Phasing #2
_software.classification
SHELXD (2011/5)
Refinement
_software.classification
PHENIX (1.16_3549)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
77.987 77.987 37.757 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.919600.92000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 38.990 38.990 1.300
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.295 7.030 1.280
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.051 0.041 1.479
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.052 0.043 1.513
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.010 0.010 0.317
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 29530 232 1428
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 31.00 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 96.7 96.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 24.9 19.1 21.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.761

Refinement
PDB entry ID
_entry.id
7KH5
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-10-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
27.1 - 1.295 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1938 / 0.2235
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD