Data quality metrics extracted from 3wkv.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 3WKV 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
SPRING-8 BEAMLINE BL44XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL44XU
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2013-02-05
Detector
_diffrn_detector.type
RAYONIX MX225HE
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97884, 0.97930, 0.96407
Software
Data collection
_software.classification
BSS
Data reduction
_software.classification
DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHELXD
Refinement
_software.classification
PHENIX (1.8.2_1309; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
86.540 86.540 89.553 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978840.979300.96407 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 3.510
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.450 9.350 3.450
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.042 0.221 0.747
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 5035 230 243
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 44.38 53.90 1.98
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.1 83.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.6 6.0 4.4
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3WKV
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2013-10-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
28.3 - 3.453 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.3413 / 0.3570
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD