Data quality metrics extracted from 3fms.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 3FMS 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
ALS BEAMLINE 8.2.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.2.1
Temperature [K]
_diffrn.ambient_temp
173
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-08-10
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97960, 0.95370, 0.97980
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data reduction #2
_software.classification
HKL-2000
Data scaling #1
_software.classification
SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling #2
_software.classification
HKL-2000
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
SHELXD
Refinement
_software.classification
PHENIX (Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
85.188 71.718 43.323 90.00 104.59 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979600.953700.97980 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.000 2.280
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.051 0.228
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 12695 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 46.30 5.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.4 88.3
Multiplicity 
_reflns.pdbx_redundancy
 7.0 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3FMS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2008-12-22
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
36.2 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1570 / 0.2280
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD