Data quality metrics extracted from 9tpg.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 9TPG 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
SLS BEAMLINE X10SA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X10SA
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-09-17
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.999926421265
Software
Data processing #1
_software.classification
autoPROC (1.1.7)
Data processing #2
_software.classification
autoPROC
Data processing #3
_software.classification
autoPROC
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.8.2)
Phasing
_software.classification
PHASER
Refinement
_software.classification
REFMAC (5.8.0430)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 2 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
59.575 91.546 103.844 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.99993 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]
2.521 Å 1.0000 0.0000 0.0000
2.398 Å 0.0000 0.0000 0.0000
4.187 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
 68.671 68.671 2.692
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.480 8.634 2.480
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.130 0.063 1.432
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.140 0.068 1.532
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.050 0.025 0.539
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 44222 2143 2221
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 5729 286 286
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.13 23.81 1.26
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 55.0 100.0 12.8
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 90.9 100.0 58.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.7 7.5 7.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.988 0.972 0.644
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 53.4 100.0 11.6
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 90.2 100.0 56.3
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 4.2 4.6 4.3
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.050 0.059 0.024
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.688 0.957 0.620

Refinement
PDB entry ID
_entry.id
9TPG
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2025-12-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
68.7 - 2.480 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2470 / 0.2959
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