7M63
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-08-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.910, 92.070, 128.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.630 - 3.100 |
| R-factor | 0.253 |
| Rwork | 0.251 |
| R-free | 0.28510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5etw |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.510 |
| Data reduction software | MOSFLM (7.2.2) |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.630 | 52.630 | 3.310 |
| High resolution limit [Å] | 3.100 | 8.770 | 3.100 |
| Rmerge | 0.511 | 0.062 | 3.533 |
| Rmeas | 0.533 | 0.065 | 3.672 |
| Rpim | 0.146 | 0.018 | 0.982 |
| Total number of observations | 257586 | 11723 | 44221 |
| Number of reflections | 18604 | 918 | 3306 |
| <I/σ(I)> | 6.4 | 26.9 | 1 |
| Completeness [%] | 98.8 | 98.3 | 98.5 |
| Redundancy | 13.8 | 12.8 | 13.4 |
| CC(1/2) | 0.536 | 0.998 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 100 mM Tris pH 8.0, 18% (w/v) PEG6000, 0.2 M NaCl |
