Data quality metrics extracted from 8ted.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 8TED 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
CLSI BEAMLINE 08B1-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
CLSI
Beamline
_diffrn_source.pdbx_synchrotron_beamline
08B1-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-02-17
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9537
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
CRANK2
Refinement
_software.classification
REFMAC (5.8.0267)
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}
84.696 97.849 133.200 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.95370 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 46.160 2.150
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.100 2.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.091 0.573
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.098 0.620
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.038 0.234
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 434300 31100
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 65014 4531
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 13.70 3.50
Completeness [%] 
_reflns.percent_possible_obs
 99.6 -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.7 6.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.925

Refinement
PDB entry ID
_entry.id
8TED
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-07-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
42.4 - 2.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1786 / 0.2256
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD