Data quality metrics extracted from 3qec.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 3QEC 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
SSRL BEAMLINE BL11-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL11-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-11-23
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91837,0.98012,0.97944
Software
Data processing
_software.classification
XSCALE (Wolfgang Kabsch)
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Refinement #1
_software.classification
BUSTER-TNT (BUSTER 2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com)
Refinement #2
_software.classification
BUSTER (2.8.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
132.787 132.787 132.787 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.918370.980120.97944 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.692 29.692 2.680
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.610 5.540 2.590
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.054 0.027 0.784
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 27598 17589
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 12763 2415 1793
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 28.75 65.30 2.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.6 99.0 77.5
  Multiplicity - - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3QEC
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-01-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.7 - 2.610 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2099 / 0.2256
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD