Data quality metrics extracted from 9ev6.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 9EV6 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 MASSIF-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MASSIF-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-02-05
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9655
Software
Data processing #1
_software.classification
autoPROC (1.0.5 20230726)
Data processing #2
_software.classification
autoPROC (2.3.94)
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
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
100.554 98.481 110.515 90.00 90.84 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.96550 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]
1.881 Å 0.9997 0.0000 0.0237
1.907 Å 0.0000 0.0000 0.0000
2.323 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
 110.499 110.499 2.017
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.891 5.633 1.891
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.135 0.066 1.241
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.146 0.071 1.338
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.056 0.028 0.498
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 910211 44159 47885
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 133666 6683 6683
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 7.26 16.53 1.60
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 77.7 99.9 22.2
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 95.4 99.9 66.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.8 6.6 7.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.995 0.995 0.604
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 77.6 99.6 22.3
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 95.2 99.6 66.9
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 3.5 3.5 3.6
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.233 -0.115 -0.016
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.633 0.435 0.653

Refinement
PDB entry ID
_entry.id
9EV6
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-03-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
37.5 - 1.891 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1684 / 0.1968
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
9EV5