Data quality metrics extracted from 6tsf.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 6TSF 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
DIAMOND BEAMLINE I03
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I03
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-02-19
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.74478
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC (5.8.0257)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 4 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
151.14 151.14 151.14 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.976221.738911.74478 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 106.870 2.420 2.200
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.090 2.300 2.090
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.065 1.583 0.849
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.069 1.657 0.887
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.015 0.375 0.190
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 16631 1969 2531
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 26.80 2.10 3.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.5 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 20.3 19.3 21.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 1.000 0.823 0.925

Refinement
PDB entry ID
_entry.id
6TSF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-12-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.8 - 2.090 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2087 / 0.2520
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5LG8