Data quality metrics extracted from 3pcr.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 3PCR 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
APS BEAMLINE 19-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2009-12-16
Detector
_diffrn_detector.type
SBC-3
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97956, 0.97989, 0.97188
Software
Data collection
_software.classification
HKL-3000
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing
_software.classification
MLPHARE
Refinement
_software.classification
PHENIX (1.6.4_486; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
104.566 104.566 98.238 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979560.979890.97188 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.540
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 6.780 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.050 0.029 0.830
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 34977 1072 949
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 15.90 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 97.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.6 8.1 9.8
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3PCR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2010-10-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.0 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2228 / 0.3264
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD