6E41
CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and an Epacadostat analog
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.916, 201.722, 114.893 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.250 - 2.291 |
R-factor | 0.2055 |
Rwork | 0.203 |
R-free | 0.25060 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.335 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.250 | 55.250 | 2.430 |
High resolution limit [Å] | 2.290 | 6.830 | 2.290 |
Rmerge | 0.095 | 0.037 | 0.703 |
Rmeas | 0.107 | 0.041 | 0.784 |
Total number of observations | 409102 | ||
Number of reflections | 83301 | 3431 | 12638 |
<I/σ(I)> | 9.68 | 27.33 | 1.82 |
Completeness [%] | 97.7 | 98.7 | 92.9 |
Redundancy | 4.911 | 4.818 | 5.08 |
CC(1/2) | 0.998 | 0.999 | 0.844 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6.2 | 298 | 0.1 M phosphate (pH 6.2), and 15% (w/v) PEG3350 |