Data quality metrics extracted from 8js6.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 8JS6 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
SPRING-8 BEAMLINE BL45XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL45XU
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-06-18
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.7382
Software
Data reduction
_software.classification
XDS (20180126)
Data scaling
_software.classification
Aimless (0.7.3)
Phasing
_software.classification
SHELX (2018/2)
Refinement
_software.classification
PHENIX (1.20.1)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
187.834 198.733 266.320 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.73820 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 49.690 49.690 2.750
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.700 14.790 2.700
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.105 0.037 2.401
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.109 0.039 2.490
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.030 0.011 0.659
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 1799377 11477 95511
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 135992 908 6707
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 15.50 50.40 1.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 97.6 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.2 12.6 14.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.582

Refinement
PDB entry ID
_entry.id
8JS6
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-06-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
49.7 - 2.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2186 / 0.2472
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