Data quality metrics extracted from 4kav.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 4KAV 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
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
2010-12-04
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97884, 0.9686
Software
Data collection
_software.classification
Blu-Ice (Ice)
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing
_software.classification
SHELXS
Refinement
_software.classification
PHENIX (phenix.refine: 1.7.3_928)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
43.696 44.923 50.179 70.26 69.36 61.13
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978840.96860 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 20.000 19.260 1.510
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.433 4.530 1.430
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.078 - -
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs
 49289 - -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 18.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 92.2 98.1 66.6
Multiplicity 
_reflns.pdbx_redundancy
 7.5 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4KAV
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2013-04-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.3 - 1.433 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1158 / 0.1565
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD