5WN8
Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1
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 | CCD |
| Collection date | 2017-03-23 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.91988 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.735, 97.785, 128.739 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.690 - 2.500 |
| R-factor | 0.21535 |
| Rwork | 0.213 |
| R-free | 0.25182 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2d0t |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.199 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.690 | 2.565 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.087 | 2.300 |
| Rpim | 0.023 | 0.610 |
| Number of reflections | 38582 | 5556 |
| <I/σ(I)> | 22.5 | 1.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 14.8 | 14.9 |
| CC(1/2) | 0.590 | 0.590 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 9.5 | 277 | 100 mM Sodium thiosulfate, 100 mM CAPS buffer pH 9.5, and 20% (w/v) PEG 8000 |
