Data quality metrics extracted from 7koh.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 7KOH 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
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
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2015-06-27
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9537
Software
Data reduction
_software.classification
iMOSFLM
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.18.2_3874)
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}
97.55 178.66 246.23 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.95370 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.830 50.830 3.030
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.980 16.050 2.980
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.483 0.065 2.594
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.523 0.072 2.797
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.197 0.031 1.038
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 551091 4009 26251
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 86188 652 4118
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 4.60 14.20 0.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.3 97.3 92.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.4 6.1 6.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.940 0.853 0.317

Refinement
PDB entry ID
_entry.id
7KOH
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-11-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.8 - 2.980 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2058 / 0.2543
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7KO9