Data quality metrics extracted from 1pqw.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 1PQW 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
2003-04-01
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97917, 0.97942, 0.96864
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing #1
_software.classification
SOLVE
Phasing #2
_software.classification
RESOLVE
Refinement
_software.classification
CNS (1.1; 1998; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
69.830 78.391 81.604 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979170.979420.96864 Å

Data quality metricsOverall
Low resolution limit [Å] 
_reflns.d_resolution_low
 17.970
High resolution limit [Å] 
_reflns.d_resolution_high
 2.660
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.076
  Rmeas -
  Rpim -
  Total number of observations -
  Total number unique -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 25.80
Completeness [%] 
_reflns.percent_possible_obs
 98.9
Multiplicity 
_reflns.pdbx_redundancy
 6.0
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
1PQW
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2003-06-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
18.0 - 2.660 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1970 / 0.2280
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD