Data quality metrics extracted from 3cf4.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 3CF4 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 BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
123.15
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2000-06-10
Detector
_diffrn_detector.type
ADSC QUANTUM 4
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.9070, 1.7420, 1.6980
Software
Data collection
_software.classification
HKL-2000
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #2
_software.classification
HKL-2000
Data scaling #1
_software.classification
SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling #2
_software.classification
HKL-2000
Phasing #1
_software.classification
SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
DM (K. Cowtan; ccp4@dl.ac.uk)
Phasing #3
_software.classification
SHELXD
Refinement
_software.classification
CNS (Axel T. Brunger; axel.brunger@yale.edu)
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}
133.291 81.681 101.120 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.741301.739801.549801.736001.550001.907001.742001.69800 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 2.000
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 2.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.147 0.400
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 73338 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.60 3.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.6 98.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.6 3.0
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3CF4
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-03-01
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2090 / 0.2480
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD