Data quality metrics extracted from 9hmy.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 9HMY 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
SOLEIL BEAMLINE PROXIMA 2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SOLEIL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PROXIMA 2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-09-09
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98011
Software
Data processing
_software.classification
autoPROC (1.0.5 20230726)
Data reduction
_software.classification
XDS
Data scaling
_software.classification
STARANISO (0.7.13)
Phasing
_software.classification
PHASER
Model building
_software.classification
Coot
Refinement
_software.classification
BUSTER (2.10.4)
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}
72.249 79.810 132.373 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98011 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]
2.574 Å 1.0000 0.0000 0.0000
3.180 Å 0.0000 0.0000 0.0000
2.121 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
 66.187 66.187 2.430
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.167 7.505 2.167
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.171 0.095 2.100
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.177 0.099 2.180
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.046 0.026 0.580
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 166454 7697 7860
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 11250 563 562
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.60 23.50 1.57
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 54.3 100.0 9.5
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 91.6 100.0 78.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 14.8 13.7 14.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.994 0.991 0.622
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 53.0 100.0 8.8
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 91.6 100.0 78.4
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 7.9 8.1 7.5
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.374 -0.480 0.061
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.682 0.568 0.714

Refinement
PDB entry ID
_entry.id
9HMY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-12-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
66.2 - 2.167 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2053 / 0.2597
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