7E0U
Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39)
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 | 85.487, 91.503, 128.074 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 74.453 - 2.278 |
R-factor | 0.1921 |
Rwork | 0.190 |
R-free | 0.24820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5etw |
RMSD bond length | 0.015 |
RMSD bond angle | 1.312 |
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] | 74.453 | 74.450 | 2.400 |
High resolution limit [Å] | 2.278 | 7.200 | 2.280 |
Rmerge | 0.078 | 0.038 | 0.989 |
Rmeas | 0.081 | 0.040 | 1.028 |
Rpim | 0.023 | 0.012 | 0.279 |
Total number of observations | 17522 | 89607 | |
Number of reflections | 46598 | 1625 | 6691 |
<I/σ(I)> | 19 | 49.3 | 2.6 |
Completeness [%] | 99.8 | 99.6 | 99.9 |
Redundancy | 12.9 | 10.8 | 13.4 |
CC(1/2) | 0.999 | 0.999 | 0.906 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 15% to 23% PEG 8000, 0.2M ammonium acetate |