Data quality metrics extracted from 9fsl.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 9FSL 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
2019-06-15
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.7389
Software
Data processing
_software.classification
autoPROC (1.0.5 20240123)
Data reduction
_software.classification
XDS (Jun 30, 2023)
Data scaling #1
_software.classification
Aimless (0.7.15)
Data scaling #2
_software.classification
STARANISO (2.4.9)
Phasing #1
_software.classification
PHASER (2.8.2)
Phasing #2
_software.classification
PARROT (1.0.4)
Phasing #3
_software.classification
CRANK2 (2.0.281)
Refinement
_software.classification
BUSTER (2.10.4)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
64.166 77.226 153.969 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.73890 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]
2.528 Å 1.0000 0.0000 0.0000
2.791 Å 0.0000 0.0000 0.0000
2.407 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
 76.985 76.985 2.621
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.417 7.431 2.417
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.111 0.059 4.069
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.114 0.061 4.156
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.023 0.012 0.840
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 540267 27514 28039
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 23186 1159 1159
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 16.52 43.36 1.48
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 77.2 100.0 18.2
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 92.4 100.0 55.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 23.3 23.7 24.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.750
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 75.4 100.0 17.6
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 91.1 100.0 55.5
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 12.6 14.2 12.8
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 0.352 0.453 0.052
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.838 2.407 0.567

Refinement
PDB entry ID
_entry.id
9FSL
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2024-06-21
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
77.0 - 2.417 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2319 / 0.2761
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD