Data quality metrics extracted from 6h7u.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 6H7U 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
ESRF BEAMLINE ID23-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2016-06-30
Detector
_diffrn_detector.type
DECTRIS PILATUS3 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.8729
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.5.27)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.3)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
60.539 57.030 99.950 90.00 104.79 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.87290 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 45.210 45.210 2.950
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.800 8.850 2.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.206 0.050 1.248
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.225 0.054 1.354
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.088 0.021 0.520
Total number of observations 
_reflns_shell.number_measured_all
 - 3668 16097
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 16496 559 2405
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 7.30 20.90 1.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.1 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.6 6.6 6.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.991 0.998 0.767

Refinement
PDB entry ID
_entry.id
6H7U
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-07-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.3 - 2.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2930 / 0.3200
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6EXS