8W2K
Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3F 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 | 144.081, 154.840, 88.757 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 77.540 - 2.450 |
Rwork | 0.199 |
R-free | 0.24420 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.556 |
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] | 154.840 | 154.840 | 2.500 |
High resolution limit [Å] | 2.450 | 12.000 | 2.450 |
Rmerge | 0.067 | 0.029 | 1.330 |
Rmeas | 0.080 | 0.035 | 1.607 |
Rpim | 0.043 | 0.018 | 0.887 |
Number of reflections | 73492 | 726 | 4443 |
<I/σ(I)> | 12.6 | ||
Completeness [%] | 99.8 | ||
Redundancy | 6.1 | 5.7 | 5.3 |
CC(1/2) | 0.999 | 0.998 | 0.484 |
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 |