Data quality metrics extracted from 4tq2.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 4TQ2 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
SLS BEAMLINE X10SA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X10SA
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2013-10-18
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97794, 0.97856
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing #1
_software.classification
PHASER
Phasing #2
_software.classification
RESOLVE
Phasing #3
_software.classification
PHASES
Refinement
_software.classification
PHENIX (phenix.refine: 1.9_1692)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
80.83 116.58 58.75 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.977940.97856 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.574 19.574 2.000
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.950 8.720 1.950
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.050 0.026 2.094
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.052 0.027 2.176
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 266849 2754 20319
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 20588 248 1496
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 24.26 77.82 1.42
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.7 89.9 99.6
Multiplicity 
_reflns.pdbx_redundancy
 13.0 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4TQ2
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2014-06-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.6 - 1.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2093 / 0.2452
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD