5EK2
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.005, 96.985, 131.206 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.487 - 2.680 |
| R-factor | 0.1738 |
| Rwork | 0.171 |
| R-free | 0.23140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2d0t |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.065 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP (11.2.05) |
| Refinement software | PHENIX ((1.10_2152)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.780 |
| High resolution limit [Å] | 2.680 | 5.760 | 2.680 |
| Rmerge | 0.060 | 0.025 | 0.497 |
| Rmeas | 0.071 | 0.030 | 0.591 |
| Rpim | 0.038 | 0.016 | 0.317 |
| Total number of observations | 100244 | ||
| Number of reflections | 30626 | ||
| <I/σ(I)> | 16.1 | ||
| Completeness [%] | 97.4 | 93.2 | 98.9 |
| Redundancy | 3.3 | 3.2 | 3.2 |
| CC(1/2) | 0.999 | 0.816 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | PEG, Ammonium Fluoride |
