Data quality metrics extracted from 6tqi.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 6TQI 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
DIAMOND BEAMLINE I02
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I02
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2016-02-07
Detector
_diffrn_detector.type
DECTRIS PILATUS 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.92007
Software
Data reduction
_software.classification
XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de)
Data scaling
_software.classification
Aimless (0.7.4; 13/12/18; Phil Evans)
Phasing
_software.classification
SHELXDE (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Refinement
_software.classification
REFMAC (5.8.0257)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 62 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
31.90 31.90 81.88 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000003.099600.92007 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 27.630 27.630 3.250
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.900 6.490 2.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.036 0.036 0.045
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.037 0.037 0.046
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.007 0.011 0.011
Total number of observations 
_reflns.pdbx_number_measured_all
 21199 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 704 86 183
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 79.60 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.7 99.8 99.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 30.1 20.7 33.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 1.000

Refinement
PDB entry ID
_entry.id
6TQI
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-12-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
25.0 - 2.950 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2389 / 0.2267
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD