Data quality metrics extracted from 5vfy.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 5VFY 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
AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Australian Synchrotron
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MX2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-03-01
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.953700
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.3.11)
Phasing
_software.classification
SHELXDE
Refinement
_software.classification
BUSTER (2.10.2)
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}
80.56 120.59 52.89 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.95370 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.440 48.440 2.590
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.490 8.970 2.490
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.214 0.091 0.869
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.232 0.101 0.951
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.088 0.043 0.373
  Total number of observations - - -
Total number unique 
_reflns.number_obs
 18698 - -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 10.80 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 93.6 97.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.3 5.3 5.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.984 0.986 0.685

Refinement
PDB entry ID
_entry.id
5VFY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-04-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
44.2 - 2.490 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1810 / 0.2330
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD