Data quality metrics extracted from 3rf9.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 3RF9 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
APS BEAMLINE 21-ID-G
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-G
Temperature [K]
_diffrn.ambient_temp
113
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010-11-11
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98, 1.65, 1.72
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing
_software.classification
SHARP
Refinement
_software.classification
REFMAC (5.5.0109; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
72.152 80.406 312.242 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.980001.650001.72000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.240
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 5.970 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.086 0.049 0.453
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 43897 2354 2033
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 8.50 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.3 99.9 92.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.2 6.9 5.4
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3RF9
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-04-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.0 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2133 / 0.2669
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD