Data quality metrics extracted from 6sjt.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 6SJT 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
2013-03-08
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9796, 0.9797, 0.9681
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
SHARP
Refinement
_software.classification
REFMAC (5.8.0253)
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}
84.39 84.39 151.66 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979600.979700.96810 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 73.084 3.180
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.100 3.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.283 1.022
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.290 1.048
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.064 0.226
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 6280 437
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.10 3.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 20.4 20.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.994 0.933

Refinement
PDB entry ID
_entry.id
6SJT
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-08-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
73.1 - 3.103 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2502 / 0.2886
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD