Data quality metrics extracted from 3hfq.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 3HFQ 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
SSRL BEAMLINE BL11-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL11-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2009-05-01
Detector
_diffrn_detector.type
MAR CCD 165 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97860, 0.97917, 0.91837
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing #1
_software.classification
SHELXDE
Phasing #2
_software.classification
RESOLVE
Refinement #1
_software.classification
PHENIX
Refinement #2
_software.classification
REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
78.543 54.029 79.584 90.00 104.18 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978600.979170.91837 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 500.000 2.040
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.963 1.970
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.041 0.074
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 87372 9008
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 22.20 13.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.7 90.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 1.7 1.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3HFQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-05-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
31.4 - 1.963 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1690 / 0.1780
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD