9AT2
Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3 inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979300 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 144.042, 155.112, 88.515 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 88.672 - 2.250 |
Rwork | 0.202 |
R-free | 0.22330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.529 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 155.110 | 155.110 | 2.290 |
High resolution limit [Å] | 2.250 | 12.320 | 2.250 |
Rmerge | 0.058 | 0.038 | 1.451 |
Rmeas | 0.069 | 0.045 | 1.741 |
Rpim | 0.037 | 0.023 | 0.946 |
Number of reflections | 94512 | 664 | 4618 |
<I/σ(I)> | 12.7 | ||
Completeness [%] | 99.9 | ||
Redundancy | 6.5 | 5.7 | 6.2 |
CC(1/2) | 0.999 | 0.997 | 0.470 |
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 |