Data quality metrics extracted from 8hq4.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 8HQ4 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
SSRF BEAMLINE BL19U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL19U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2020-10-24
Detector
_diffrn_detector.type
MAR CCD 130 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9792
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC (5.8.0257)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
106.08 106.08 304.00 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97920 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 32.060 32.060 2.180
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.120 9.480 2.120
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.133 0.079 2.140
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.136 0.081 2.180
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.027 0.017 0.412
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 2605400 26161 198874
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 99275 1272 7240
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 16.50 37.50 2.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 97.5 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 26.2 20.6 27.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.997 0.677

Refinement
PDB entry ID
_entry.id
8HQ4
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-12-13
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
32.1 - 2.120 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1866 / 0.2102
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