Data quality metrics extracted from 9ev3.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 9EV3 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
ESRF BEAMLINE ID23-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-11-01
Detector
_diffrn_detector.type
DECTRIS EIGER2 X CdTe 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.8856
Software
Data processing #1
_software.classification
autoPROC (1.0.5 20240123)
Data processing #2
_software.classification
autoPROC (Jun 30, 2023)
Data reduction
_software.classification
autoPROC
Data scaling
_software.classification
Aimless (0.7.13)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.4)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 2 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
68.044 119.072 155.305 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.88560 Å

Diffraction limits
_reflns.pdbx_aniso_diffraction_limit_{1,2,3}
Principal axes of ellipsoid fitted to diffraction cut-off surface
_reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3]
1.289 Å 1.0000 0.0000 0.0000
1.409 Å 0.0000 0.0000 0.0000
1.228 Å 0.0000 0.0000 0.0000

Criteria used in determination of diffraction limits:
local <I/sigmaI>≥1.20

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 77.652 77.652 1.322
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.219 3.666 1.219
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.121 0.077 2.122
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.126 0.080 2.210
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.036 0.023 0.616
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 1763362 86994 91606
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 144969 7248 7248
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.77 27.47 1.67
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 77.6 99.9 18.2
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 94.1 99.9 59.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 12.2 12.0 12.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.996 0.694
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 77.2 99.9 17.8
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 94.0 99.9 59.2
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 6.3 6.5 6.5
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.198 -0.228 -0.014
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.647 0.649 0.577

Refinement
PDB entry ID
_entry.id
9EV3
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-03-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
17.7 - 1.219 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1757 / 0.1922
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
3EYA