Data quality metrics extracted from 7ubt.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 7UBT 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 21-ID-F
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-F
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2021-03-24
Detector
_diffrn_detector.type
RAYONIX MX-300
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9787
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.4 (3-FEB-2022))
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
234.889 234.889 112.904 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97870 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.390
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.350 6.370 2.350
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.086 0.039 1.145
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.090 0.041 1.198
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.027 0.013 0.353
Total number of observations 
_reflns.pdbx_number_measured_all
 564566 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 49258 2540 2441
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 10.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.2 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.5 10.7 11.4
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.997 0.880

Refinement
PDB entry ID
_entry.id
7UBT
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-03-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
43.1 - 2.352 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1994 / 0.2257
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given