Data quality metrics extracted from 8dq2.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 8DQ2 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-G
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
21-ID-G
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2022-03-29
Detector
_diffrn_detector.type
MARMOSAIC 300 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97857
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
AutoSol
Refinement
_software.classification
PHENIX (1.17.1_3660)
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}
40.107 108.658 44.697 90.00 90.02 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97857 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.865
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 1.800
  Rmerge - -
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.133 1.130
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.052 0.531
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 41911 1053
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.90 1.39
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 86.7 15.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.0 4.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.612

Refinement
PDB entry ID
_entry.id
8DQ2
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-07-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.1 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1898 / 0.2088
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD