Data quality metrics extracted from 4hbd.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 4HBD at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
ROTATING ANODE
Source details
_diffrn_source.type
RIGAKU FR-E SUPERBRIGHT
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
CLSI
Beamline
_diffrn_source.pdbx_synchrotron_beamline
08ID-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
IMAGE PLATE
Collection date
_diffrn_detector.pdbx_collection_date
2012-09-14
Detector
_diffrn_detector.type
RIGAKU RAXIS IV++
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.5418
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA (3.3.20; 2011/05/18; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.7.0027; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
150.061 65.568 28.758 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979491.54180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 75.031 37.515 1.810
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.720 5.440 1.720
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.072 0.033 0.961
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 6829 32689
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 31276 1134 4483
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.70 12.40 0.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.7 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.1 6.0 7.3
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4HBD
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2012-09-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
37.5 - 1.720 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1765 / 0.2072
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
UNPUBLISHED MODEL OF SAME PROTEIN BUT DIFFERENT CRYSTAL DIMENSIONS (P21212; A,B,C=61.46,63.59,163.08 FOR DERIVATIVE (IODIDE?, DIFFRACTION INTENSITIES INCLUDED). THAT STRUCTURE WAS SOLVED WITH SHELX, SIRAS (ISOMORPHOUS "NATIVE" DATA NOT PROVIDED AS SAD DOES ALSO WORK)