Data quality metrics extracted from 3wva.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 3WVA at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
SLS BEAMLINE X10SA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X10SA
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2011-12-11
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.972, 0.9791, 0.9798
Software
Data reduction
_software.classification
XDS
Data scaling #1
_software.classification
XSCALE (Wolfgang Kabsch)
Data scaling #2
_software.classification
XDS
Phasing
_software.classification
SHARP
Refinement
_software.classification
REFMAC (5.8.0071; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
45.01 72.73 45.63 90.00 102.61 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.972000.979100.97980 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.250
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.150 12.000 1.150
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.044 0.044 0.376
Rmeas 
_reflns_shell.pdbx_Rrim_I_all
 - 0.053 0.467
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 290 51075
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 57849 96 19732
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.84 28.59 2.99
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.3 93.2 85.4
Multiplicity 
_reflns.pdbx_redundancy
 3.0 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3WVA
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-05-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.0 - 1.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1489 / 0.1903
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD