Data quality metrics extracted from 6thc.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 6THC 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 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
2016-07-28
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97626
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.5.15)
Phasing
_software.classification
PHASER (2.6.0)
Refinement
_software.classification
PHENIX (1.14)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
76.010 77.371 144.351 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97626 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 77.370 77.370 2.140
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.030 6.430 2.030
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.093 0.046 0.846
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.101 0.050 0.919
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.040 0.020 0.354
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 360758 11000 53437
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 55496 1928 7959
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 13.10 31.90 2.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.4 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.5 5.7 6.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.738

Refinement
PDB entry ID
_entry.id
6THC
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-11-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
72.2 - 2.033 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1841 / 0.2407
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4QJI