Data quality metrics extracted from 8sui.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 8SUI at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Method
_exptl.method
NEUTRON DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
ROTATING ANODE
Source details
_diffrn_source.type
RIGAKU MICROMAX-007 HF
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ORNL Spallation Neutron Source
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MANDI
Temperature [K]
_diffrn.ambient_temp
293
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2022-12-06
Detector
_diffrn_detector.type
DECTRIS EIGER R 4M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.54
Software
Data reduction #1
_software.classification
CrysalisPro
Data reduction #2
_software.classification
Mantid
Data scaling #1
_software.classification
CrysalisPro
Data scaling #2
_software.classification
SCALA
Phasing
_software.classification
PHASER
Refinement
_software.classification
nCNS (1.0.8)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
58.807 83.334 95.568 90.00 91.68 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
2.000004.160001.54000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 14.430 2.380 2.070
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.300 2.300 2.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.228 0.245 0.459
  Rmeas - - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.097 0.115 0.258
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 39816 3920 6227
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.30 4.70 2.70
Completeness [%] 
_reflns.percent_possible_obs
 97.0 - -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.3 4.4 4.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.918 0.638 0.667

Refinement
PDB entry ID
_entry.id
8SUI
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-05-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.0 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1660 / 0.1830
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