7E0S
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23)
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 | 85.686, 96.345, 130.226 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.948 - 2.712 |
| R-factor | 0.1925 |
| Rwork | 0.188 |
| R-free | 0.24890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5etw |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.577 |
| 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] | 71.580 | 71.580 | 2.860 |
| High resolution limit [Å] | 2.710 | 8.580 | 2.710 |
| Rmerge | 0.118 | 0.027 | 1.135 |
| Rmeas | 0.123 | 0.028 | 1.178 |
| Rpim | 0.033 | 0.008 | 0.315 |
| Total number of observations | 397237 | 10465 | 59333 |
| Number of reflections | 29941 | 1039 | 4311 |
| <I/σ(I)> | 17.8 | 53.5 | 2.5 |
| Completeness [%] | 100.0 | 98.6 | 100 |
| Redundancy | 13.3 | 10.1 | 13.8 |
| CC(1/2) | 0.999 | 0.999 | 0.842 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% to 23% PEG 8000, 0.2M ammonium acetate |
