6GOU
Development of Alkyl Glycerone Phosphate Synthase Inhibitors: Complex with Inhibitor 2I
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 | 2015-06-09 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.8729 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 147.958, 120.644, 148.160 |
| Unit cell angles | 90.00, 95.27, 90.00 |
Refinement procedure
| Resolution | 48.000 - 2.900 |
| R-factor | 0.22057 |
| Rwork | 0.219 |
| R-free | 0.25817 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5adz |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.456 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 2.980 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.181 | 0.800 |
| Number of reflections | 57552 | 4493 |
| <I/σ(I)> | 11.2 | 2.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.8 | 8.1 |
| CC(1/2) | 0.994 | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 293 | PEG 1500 20%, HEPES, PH 7.5, 100 MM |
