Data quality metrics extracted from 8otm.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 8OTM 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
ALBA BEAMLINE XALOC
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALBA
Beamline
_diffrn_source.pdbx_synchrotron_beamline
XALOC
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-02-04
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97926
Software
Data processing
_software.classification
autoPROC (1.0.5 20220608)
Data reduction
_software.classification
XDS (Jan 10, 2022)
Data scaling #1
_software.classification
Aimless (0.7.9)
Data scaling #2
_software.classification
STARANISO (2.3.87)
Phasing
_software.classification
BUSTER (2.10.4 (8-JUN-2022))
Refinement
_software.classification
BUSTER (2.10.4 (8-JUN-2022))
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}
90.588 92.784 90.751 90.0 119.2 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97926 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]
1.740 Å 0.9976 0.0000 -0.0682
1.561 Å 0.0000 0.0000 0.0000
1.569 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
 79.072 79.072 1.652
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.600 4.499 1.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.072 0.028 0.647
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.080 0.031 0.729
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.033 0.013 0.330
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 892498 44235 36991
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 157530 7876 7876
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 13.45 41.71 2.05
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 91.3 99.5 50.2
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 96.8 99.5 83.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.7 5.6 4.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.716
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 90.9 99.0 49.8
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 96.2 99.0 82.3
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 2.9 2.9 2.4
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.183 -0.273 -0.029
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.703 0.667 0.658

Refinement
PDB entry ID
_entry.id
8OTM
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-04-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
79.1 - 1.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1586 / 0.1775
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS