Data quality metrics extracted from 4wfa.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 4WFA 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 ID23-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2013-04-07
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.873,0.972,1.000
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Refinement
_software.classification
PHENIX (phenix.refine: 1.8.2_1309)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
279.922 279.922 870.586 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.873000.972001.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 200.000 200.000 3.460
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.400 9.230 3.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.156 0.070 0.776
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.170 0.077 0.895
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.061 0.029 0.419
Total number of observations 
_reflns.pdbx_number_measured_all
 1398748 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 246474 13125 8864
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 5.70 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 89.4 88.2 64.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.7 5.6 2.8
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.996 0.433

Refinement
PDB entry ID
_entry.id
4WFA
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-09-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
64.9 - 3.392 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2018 / 0.2428
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4WCE