6F0A
Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and alanine molecule.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.480, 96.890, 132.190 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.780 - 2.260 |
| R-factor | 0.1925 |
| Rwork | 0.191 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2d0t |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.780 | 2.320 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmeas | 0.062 | 0.714 |
| Number of reflections | 51328 | 3741 |
| <I/σ(I)> | 14 | 1.9 |
| Completeness [%] | 98.6 | 98.2 |
| Redundancy | 3.6 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 27-33% PEG 8000/Ethylene glycol mix 100mM Tris/Bicine mix pH 8.5 20-40mM L-alanine |
