7M7D
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968
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 | 2017-02-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.860, 91.790, 128.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.290 - 2.600 |
| R-factor | 0.2101 |
| Rwork | 0.209 |
| R-free | 0.23520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5etw |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.595 |
| Data reduction software | MOSFLM (7.2.2) |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.19.1-4122-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 91.790 | 91.790 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.167 | 0.099 | 2.455 |
| Rmeas | 0.174 | 0.103 | 2.544 |
| Rpim | 0.046 | 0.029 | 0.665 |
| Total number of observations | 460177 | 9929 | 55883 |
| Number of reflections | 32045 | 878 | 3841 |
| <I/σ(I)> | 9.8 | 19.6 | 1.5 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 14.4 | 11.3 | 14.5 |
| CC(1/2) | 0.996 | 0.993 | 0.725 |
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 |
