Data quality metrics extracted from 6wqu.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 6WQU 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 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-11-29
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97919
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
Aimless (0.5.23)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.2)
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}
66.45 97.66 104.62 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97919 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 97.660 97.660 2.500
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.410 9.020 2.410
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.109 0.067 0.583
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.121 0.075 0.659
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.050 0.033 0.299
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 147091 3040 12050
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 26714 591 2712
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 9.70 17.50 2.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.4 98.2 97.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.5 5.1 4.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.994 0.993 0.705

Refinement
PDB entry ID
_entry.id
6WQU
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-04-29
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
71.4 - 2.410 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1988 / 0.2334
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
3IAG