Data quality metrics extracted from 6wb4.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 6WB4 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
NSLS-II BEAMLINE 17-ID-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS-II
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-05-24
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97932
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
SHELX
Model building
_software.classification
Coot
Refinement
_software.classification
PHENIX (1.9_1692)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
113.831 123.509 102.443 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97932 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.601 29.600 2.710
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.590 8.980 2.590
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.130 0.057 1.469
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.134 0.059 1.507
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.030 0.013 0.331
Total number of observations 
_reflns_shell.number_measured_all
 - 10068 52206
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 22619 598 2645
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 16.90 50.10 2.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.4 97.4 95.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 20.2 16.8 19.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.802

Refinement
PDB entry ID
_entry.id
6WB4
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-03-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.6 - 2.593 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1859 / 0.2531
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD