Data quality metrics extracted from 3emr.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 3EMR 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
BESSY BEAMLINE 14.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
BESSY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2006-01-24
Detector
_diffrn_detector.type
MAR CCD 165 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.90810,0.97971,0.97997
Software
Data collection
_software.classification
MAR345
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SHELXD
Refinement
_software.classification
SHELXL-97
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
102.79 102.79 159.07 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.908100.979710.97997 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.880
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.850 1.850
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
 0.067 0.437
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 43040 2095
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 34.10 5.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 14.6 13.9
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3EMR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-09-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
10.0 - 1.850 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1924 / 0.2283
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD