Data quality metrics extracted from 4r39.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 4R39 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SAD
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
2012-10-18
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97912
Software
Data collection
_software.classification
HKL-3000
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data reduction #2
_software.classification
HKL-3000
Data scaling #1
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling #2
_software.classification
HKL-3000
Phasing
_software.classification
SHELXD
Refinement
_software.classification
PHENIX (1.8.2_1309; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
120.503 120.503 192.304 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979340.97912 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.640
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.600 7.050 2.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.095 0.031 0.835
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 43630 2304 2165
  <I/σ(I)> - - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.7 94.0 99.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.7 4.4 4.4
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4R39
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-08-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.2 - 2.603 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1831 / 0.2208
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD