Data quality metrics extracted from 4fla.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 4FLA at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 23-ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-B
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2012-02-24
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97944
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA (CCP4_3.3.20; 2011/05/18; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
RESOLVE (Thomas C. Terwilliger; terwilliger@lanl.gov)
Refinement
_software.classification
REFMAC (5.7.0027; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 4 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
100.221 100.221 142.887 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979310.97944 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.630 47.630 2.320
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 6.960 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.116 0.020 0.930
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 11361 52846
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 37701 1351 5387
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 15.54 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.6 8.4 9.8
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4FLA
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2012-06-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.0 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2316 / 0.2575
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD