Data quality metrics extracted from 7khl.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 7KHL 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
CLSI BEAMLINE 08ID-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
CLSI
Beamline
_diffrn_source.pdbx_synchrotron_beamline
08ID-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-09-01
Detector
_diffrn_detector.type
DECTRIS PILATUS3 X 1M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0332
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
30.278 41.812 54.256 84.58 76.30 89.92
Wavelength
_diffrn_radiation_wavelength.wavelength
1.03320 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 52.464 52.464 1.238
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.234 5.726 1.234
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.042 0.027 1.781
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.052 0.033 2.364
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.031 0.020 1.540
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 129516 1900 95
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 51557 733 54
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 9.60 22.70 0.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 69.7 98.5 8.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.5 2.6 1.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.705

Refinement
PDB entry ID
_entry.id
7KHL
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-10-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
52.5 - 1.286 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1928 / 0.2250
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
3MXF