7E0Q
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22)
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 | 85.140, 91.993, 130.501 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.790 - 2.462 |
| R-factor | 0.1925 |
| Rwork | 0.190 |
| R-free | 0.24270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5etw |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.369 |
| 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] | 71.310 | 71.310 | 2.600 |
| High resolution limit [Å] | 2.460 | 7.790 | 2.460 |
| Rmerge | 0.101 | 0.025 | 1.135 |
| Rmeas | 0.105 | 0.026 | 1.179 |
| Rpim | 0.029 | 0.008 | 0.316 |
| Total number of observations | 488084 | 13758 | 74681 |
| Number of reflections | 36987 | 1319 | 5437 |
| <I/σ(I)> | 19.4 | 58.4 | 2.5 |
| Completeness [%] | 97.6 | 99.5 | 100 |
| Redundancy | 13.2 | 10.4 | 13.7 |
| CC(1/2) | 0.999 | 1.000 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% to 23% PEG 8000, 0.2M ammonium acetate |
