Data quality metrics extracted from 8huf.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 8HUF 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 BL18U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL18U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-12-12
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9792
Software
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC (5)
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}
106.361 106.361 304.641 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
 152.350 152.350 2.350
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.290 10.240 2.290
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.186 0.062 2.518
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.190 0.064 2.576
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.037 0.014 0.532
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 2097123 21405 136230
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 79793 1085 5792
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 13.10 23.40 2.70
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 26.3 19.7 23.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.997 0.957

Refinement
PDB entry ID
_entry.id
8HUF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-12-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
100.6 - 2.290 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1912 / 0.2218
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7CND