Data quality metrics extracted from 8iy1.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 8IY1 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
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-03-15
Detector
_diffrn_detector.type
DECTRIS PILATUS3 X 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.20_4459: ???)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 3 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
103.590 103.590 101.436 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.140
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.100 5.700 2.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.097 0.045 0.845
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.099 0.047 0.879
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.023 0.011 0.235
Total number of observations 
_reflns.pdbx_number_measured_all
 638202 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 36272 1980 1648
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 10.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.1 99.2 92.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 17.6 16.4 13.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.999 0.890

Refinement
PDB entry ID
_entry.id
8IY1
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-04-03
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
28.7 - 2.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2213 / 0.2480
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