Data quality metrics extracted from 8ji5.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 8JI5 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
NSRRC BEAMLINE TPS 05A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSRRC
Beamline
_diffrn_source.pdbx_synchrotron_beamline
TPS 05A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-04-16
Detector
_diffrn_detector.type
DECTRIS EIGER2 X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9998
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0238)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
65.633 65.633 117.313 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.99980 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 25.000 25.000 2.080
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.010 4.320 2.010
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.028 0.018 0.488
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.032 0.020 0.574
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.016 0.009 0.298
Total number of observations 
_reflns.pdbx_number_measured_all
 124247 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 32155 3318 3018
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 23.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.6 99.3 92.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.9 4.4 3.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.822

Refinement
PDB entry ID
_entry.id
8JI5
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-05-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
22.8 - 2.010 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2059 / 0.2733
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