Data quality metrics extracted from 6w51.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 6W51 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
2020-02-14
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97931
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0257)
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}
113.210 123.690 136.909 90.00 100.36 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97931 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 30.370 30.370 3.660
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.530 13.200 3.530
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.247 0.082 0.760
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.311 0.103 0.960
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.186 0.061 0.577
Total number of observations 
_reflns_shell.number_measured_all
 - 1834 9774
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 43734 759 4273
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 3.60 8.60 1.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 95.3 82.8 89.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.4 2.4 2.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.938 0.987 0.541

Refinement
PDB entry ID
_entry.id
6W51
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-03-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.4 - 3.530 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2003 / 0.2832
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6O4Y, 6UJ9