Data quality metrics extracted from 3a2f.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 3A2F 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
SPRING-8 BEAMLINE BL41XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL41XU
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-06-01
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0, 0.9641, 0.9791, 0.9794, 0.9951
Software
Data collection
_software.classification
HKL-2000
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SOLVE
Refinement
_software.classification
CNS (1.2)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
77.354 90.451 186.211 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000000.964100.979100.979400.99510 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.770
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.670 2.670
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.083 0.443
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 37495 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.70 4.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.8 89.2
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3A2F
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2009-05-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.5 - 2.670 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2410 / 0.2840
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD