6MQ6
Mapping the binding trajectory of a suicide inhibitor 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 | 2018-03-15 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.327, 96.407, 129.931 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.000 - 3.050 |
| R-factor | 0.18629 |
| Rwork | 0.184 |
| R-free | 0.22898 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wn8 |
| RMSD bond length | 0.001 |
| RMSD bond angle | 0.520 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.500 | 3.210 |
| High resolution limit [Å] | 3.050 | 3.050 |
| Rmerge | 0.100 | 0.978 |
| Rpim | 0.040 | 0.380 |
| Number of reflections | 21005 | 3016 |
| <I/σ(I)> | 11.8 | 2.1 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 7.4 | 7.5 |
| CC(1/2) | 0.724 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 10 | 277 | 100 mM sodium thiosulfate, 100 mM CAPS, pH 10.0, 200 mM sodium chloride, 20% w/v PEG8000 |
