Data quality metrics extracted from 3wme.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 3WME 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 BL41XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL41XU
Temperature [K]
_diffrn.ambient_temp
90
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-06-03
Detector
_diffrn_detector.type
RAYONIX MX225HE
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9929, 1.0000, 1.0053, 1.0060, 1.0091
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing #1
_software.classification
SOLVE (2.13; 24-Feb-2008; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2
_software.classification
RESOLVE (2.15; 10-Nov-2009; Thomas C. Terwilliger; terwilliger@lanl.gov)
Phasing #3
_software.classification
PHENIX (1.7.3_928)
Refinement
_software.classification
PHENIX (1.7.3_928; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
180.312 180.312 152.332 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.992901.000001.005301.006001.00910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.800
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.750 7.460 2.750
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.059 0.038 0.371
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 24596 1158 1220
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 16.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.3 87.8 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.9 7.3 6.7
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3WME
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2013-11-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
37.8 - 2.751 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2092 / 0.2751
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD