8VUG
Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PPN1 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 | 2023-02-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979320 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 143.805, 154.925, 88.320 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 105.620 - 2.050 |
Rwork | 0.194 |
R-free | 0.21540 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.468 |
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] | 154.930 | 154.930 | 2.090 |
High resolution limit [Å] | 2.050 | 11.230 | 2.050 |
Rmerge | 0.043 | 0.028 | 1.808 |
Rmeas | 0.051 | 0.033 | 2.168 |
Rpim | 0.027 | 0.018 | 1.172 |
Number of reflections | 123426 | 866 | 5963 |
<I/σ(I)> | 17.1 | ||
Completeness [%] | 99.5 | ||
Redundancy | 6.7 | 5.5 | 6.1 |
CC(1/2) | 0.999 | 0.998 | 0.404 |
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 |