Data quality metrics extracted from 3pay.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 3PAY 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
ALS BEAMLINE 8.2.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.2.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-09-16
Detector
_diffrn_detector.type
ADSC Q315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9537,0.9796,0.9793
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHELXD
Phasing #3
_software.classification
autoSHARP
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 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
67.107 78.776 84.105 93.88 102.08 103.54
Wavelength
_diffrn_radiation_wavelength.wavelength
0.953700.979600.97930 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.465 29.465 2.590
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 5.350 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.083 0.047 0.351
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 11106 9429
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 54374 10781 8670
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.24 11.00 2.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 88.4 93.4 75.8
  Multiplicity - - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3PAY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-10-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.5 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2138 / 0.2394
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD