6CXU
Structure of the S167H mutant of human indoleamine 2,3 dioxygenase in complex with tryptophan and cyanide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-03-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.18076 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.910, 97.950, 129.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.490 |
| R-factor | 0.20368 |
| Rwork | 0.201 |
| R-free | 0.24955 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2d0t |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.146 |
| 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] | 30.000 | 2.590 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Rmerge | 0.093 | 2.960 |
| Rpim | 0.037 | 1.180 |
| Number of reflections | 39398 | 4375 |
| <I/σ(I)> | 12 | 0.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.2 | 8.3 |
| CC(1/2) | 0.497 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 10 | 277 | 0.1 M sodium thiosulfate, 0.1 M CAPS, pH 10, 20% PEG8000 |
