Data quality metrics extracted from 4hs2.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 4HS2 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
SYNCHROTRON
Source details
_diffrn_source.type
DIAMOND BEAMLINE I02
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I02
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2011-07-15
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9795
Software
Data reduction
_software.classification
XDS
Data scaling #1
_software.classification
XDS
Data scaling #2
_software.classification
SCALA
Phasing
_software.classification
SHELXS
Refinement
_software.classification
REFMAC (5.6.0117; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
57.65 57.65 102.81 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.917300.97950 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 51.405 51.405 1.570
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.528 6.830 1.530
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.056 0.028 0.647
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 1894 9540
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 16004 221 1143
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 24.20 22.30 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 91.5 99.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.6 8.6 8.3
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4HS2
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2012-10-29
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
27.8 - 1.530 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1320 / 0.1512
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD