9B17
Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN1 inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2024-02-10 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97934 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 143.610, 154.014, 88.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.290 - 2.650 |
Rwork | 0.190 |
R-free | 0.23440 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.402 |
Data reduction software | autoPROC (1.0.5 20211020) |
Data scaling software | STARANISO (2.3.79) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.290 | 34.290 | 3.006 |
High resolution limit [Å] | 2.648 | 8.511 | 2.648 |
Rmerge | 0.107 | 0.029 | 0.879 |
Rmeas | 0.121 | 0.033 | 0.981 |
Rpim | 0.054 | 0.015 | 0.432 |
Total number of observations | 174706 | 8477 | 9213 |
Number of reflections | 36145 | 1807 | 1808 |
<I/σ(I)> | 10.89 | 34.33 | 1.84 |
Completeness [%] | 92.7 | 96 | 62.2 |
Completeness (spherical) [%] | 62.4 | 96.0 | 10.0 |
Completeness (ellipsoidal) [%] | 92.7 | 96.0 | 62.2 |
Redundancy | 4.83 | 4.69 | 5.1 |
CC(1/2) | 0.998 | 0.999 | 0.611 |
Anomalous completeness (spherical) | 60.6 | 96.6 | 9.5 |
Anomalous completeness | 91.5 | 96.6 | 61.9 |
Anomalous redundancy | 2.6 | 2.7 | 2.7 |
CC(ano) | -0.058 | -0.159 | 0.002 |
|DANO|/σ(DANO) | 0.8 | 0.7 | 0.8 |
Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
2.647 Å | 1.000, 1.000, 1.000 |
3.153 Å | 0.000, 0.000, 0.000 |
3.348 Å | 0.000, 0.000, 0.000 |
Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | 50 mM Sodium Citrate pH 5.6, 2.0% Tacsimate pH 5.0, 5.0% PEG 3350 |