Data quality metrics extracted from 8q5e.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 8Q5E 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
ESRF BEAMLINE MASSIF-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MASSIF-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2022-11-03
Detector
_diffrn_detector.type
DECTRIS PILATUS3 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.96546
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0403; 2022-11-30; Garib N. Murshudov; garib@mrc-lmb.cam.ac.uk)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
153.926 153.926 36.039 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.96546 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 44.430 2.490
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.400 2.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.058 0.458
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.078 0.604
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.052 0.390
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 22897 2476
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 11764 1262
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 11.80 1.60
Completeness [%] 
_reflns.percent_possible_obs
 94.7 -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 1.9 2.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.968 0.722

Refinement
PDB entry ID
_entry.id
8Q5E
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-08-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.5 - 2.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2270 / 0.2944
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