Data quality metrics extracted from 4tkw.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 4TKW 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 24-ID-C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
24-ID-C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2013-03-01
Detector
_diffrn_detector.type
PSI PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9792
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Refinement
_software.classification
BUSTER (2.10.0)
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}
43.06 84.40 65.09 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97920 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.870 19.870 1.850
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 8.050 1.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.089 0.038 1.121
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.098 0.042 1.233
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 142122 1578 9256
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 22582 284 1598
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.84 27.30 1.58
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.4 90.7 98.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.3 - 5.7
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4TKW
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-05-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.9 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1948 / 0.1998