7E0P
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2)
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 | 85.746, 91.561, 126.767 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.383 - 2.635 |
| R-factor | 0.2043 |
| Rwork | 0.200 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5etw |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.469 |
| 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] | 71.020 | 71.020 | 2.780 |
| High resolution limit [Å] | 2.630 | 8.330 | 2.630 |
| Rmerge | 0.078 | 0.022 | 0.912 |
| Rmeas | 0.081 | 0.023 | 0.950 |
| Rpim | 0.022 | 0.007 | 0.261 |
| Total number of observations | 389915 | 10744 | 49720 |
| Number of reflections | 29740 | 1054 | 3890 |
| <I/σ(I)> | 23.9 | 65.4 | 2.9 |
| Completeness [%] | 98.3 | 98.6 | 89.1 |
| Redundancy | 13.1 | 10.2 | 12.8 |
| CC(1/2) | 1.000 | 1.000 | 0.892 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% to 23% PEG 8000, 0.2M ammonium acetate |
