Data quality metrics extracted from 8sc8.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 8SC8 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
2022-11-11
Detector
_diffrn_detector.type
DECTRIS PILATUS3 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.965459
Software
Data processing
_software.classification
autoPROC (1.1.7 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
REFMAC (5.8.0352)
Refinement
_software.classification
REFMAC (5.8.0352)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
143.934 67.452 106.983 90.000 95.274 90.000
Wavelength
_diffrn_radiation_wavelength.wavelength
0.96546 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]
2.977 Å 0.9004 0.0000 0.4351
2.734 Å 0.0000 0.0000 0.0000
2.680 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
 33.726 33.726 2.975
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.687 6.248 2.687
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.072 0.033 1.221
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.079 0.036 1.338
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.032 0.015 0.541
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 143017 12847 14204
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 23452 2344 2346
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 13.96 34.85 1.34
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 81.6 99.2 31.3
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 91.6 99.2 53.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.1 5.5 6.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.547
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 81.0 99.2 31.1
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 91.0 99.2 53.1
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 3.1 2.9 3.1
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.362 -0.477 0.004
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.692 0.607 0.688

Refinement
PDB entry ID
_entry.id
8SC8
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-04-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
33.7 - 2.687 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1951 / 0.2533
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS