Data quality metrics extracted from 4pas.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 4PAS 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
NSLS BEAMLINE X4A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X4A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-08-11
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97898,0.97934,0.96863
Software
Data reduction
_software.classification
HKL-2000
Refinement
_software.classification
REFMAC (5.4.0066)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
46.721 54.654 55.347 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978980.979340.96863 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.680
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.620 3.490 1.620
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.036 0.035 0.055
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all
 53628 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 8951 933 694
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 43.80 - 17.79
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 95.8 92.7 76.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.0 6.3 2.9
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4PAS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-04-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
35.5 - 1.620 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1925 / 0.2171
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD