Data quality metrics extracted from 3f1j.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 3F1J 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
EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
EMBL/DESY, HAMBURG
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BW7B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2002-02-20
Detector
_diffrn_detector.type
MAR CCD 130 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9500, 0.97920, 0.97950
Software
Data collection
_software.classification
MAR345dtb
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
DM (Kevin Cowtan; kowtan@ysbl.york.ac.uk)
Phasing #3
_software.classification
SHELXD
Refinement
_software.classification
CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 4 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
143.57 143.57 143.57 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.950000.979200.97950 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.800
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.650 2.650
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.092 0.671
  Rmeas - -
  Rpim - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 8630
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 7570 1133
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.97 3.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.8 99.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.5 7.7
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3F1J
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-10-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.5 - 2.650 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2170 / 0.2640
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD