Data quality metrics extracted from 8th9.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 8TH9 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
APS BEAMLINE 23-ID-D
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-D
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-11-01
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9794
Software
Data reduction
_software.classification
MOSFLM (7.3.0)
Data scaling
_software.classification
Aimless (0.7.3)
Phasing
_software.classification
SHARP (3.10.9)
Refinement
_software.classification
PHENIX (1.20.1_4487)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 41 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
121.430 121.430 117.695 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97940 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.000 2.140
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.080 2.080
  Rmerge - -
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.136 2.820
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.029 0.810
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 50479 4515
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.40 1.30
Completeness [%] 
_reflns.percent_possible_obs
 100.0 -
Multiplicity 
_reflns.pdbx_redundancy
 21.6 -
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.522

Refinement
PDB entry ID
_entry.id
8TH9
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-07-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.4 - 2.080 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2221 / 0.2442
Structure solution method
_refine.pdbx_method_to_determine_struct
MIRAS