Data quality metrics extracted from 8htc.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 8HTC 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 BL17U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL17U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-01-11
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97934
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.14_3228)
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}
38.49 74.46 50.46 90.00 99.11 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97934 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 41.409 41.409 2.260
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 9.840 2.200
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.109 0.072 0.380
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.134 0.089 0.475
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 74784 808 4474
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 27318 303 1807
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.21 11.26 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.3 97.4 86.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.7 2.7 2.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.987 0.989 0.773

Refinement
PDB entry ID
_entry.id
8HTC
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-12-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.4 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1919 / 0.2468
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD