Data quality metrics extracted from 1zej.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 1ZEJ 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 BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2005-03-31
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97929,0.89194
Software
Data reduction
_software.classification
MOSFLM
Data scaling #1
_software.classification
SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk)
Data scaling #2
_software.classification
CCP4 (SCALA)
Phasing
_software.classification
SOLVE
Refinement
_software.classification
REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 6 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
146.331 146.331 62.730 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979290.89194 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.070 29.070 2.050
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 8.940 2.000
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.089 0.056 0.479
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 366 1972
Total number unique 
_reflns.number_obs
 27230 - -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 5.70 10.60 1.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 97.3 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.8 8.6 10.9
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
1ZEJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2005-04-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.0 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1790 / 0.2210
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD