6PU7
Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-08-31 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.427, 96.516, 127.725 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 77.000 - 2.430 |
R-factor | 0.2017 |
Rwork | 0.200 |
R-free | 0.25030 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.148 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.000 | 2.680 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.073 | 0.443 |
Rmeas | 0.090 | 0.026 |
Number of reflections | 39145 | 9974 |
<I/σ(I)> | 11.41 | 2.61 |
Completeness [%] | 95.6 | 97.1 |
Redundancy | 2.8 | 2.8 |
CC(1/2) | 0.997 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | unavailable |