7E0U
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 195 |
| Detector technology | PIXEL |
| Collection date | 2020-10-29 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.487, 91.503, 128.074 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 74.453 - 2.278 |
| R-factor | 0.1921 |
| Rwork | 0.190 |
| R-free | 0.24820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5etw |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.312 |
| Data reduction software | AutoProcess |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.453 | 74.450 | 2.400 |
| High resolution limit [Å] | 2.278 | 7.200 | 2.280 |
| Rmerge | 0.078 | 0.038 | 0.989 |
| Rmeas | 0.081 | 0.040 | 1.028 |
| Rpim | 0.023 | 0.012 | 0.279 |
| Total number of observations | 17522 | 89607 | |
| Number of reflections | 46598 | 1625 | 6691 |
| <I/σ(I)> | 19 | 49.3 | 2.6 |
| Completeness [%] | 99.8 | 99.6 | 99.9 |
| Redundancy | 12.9 | 10.8 | 13.4 |
| CC(1/2) | 0.999 | 0.999 | 0.906 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% to 23% PEG 8000, 0.2M ammonium acetate |
