6VUR
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT366
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 174.776, 174.776, 123.268 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 2.200 |
| R-factor | 0.1815 |
| Rwork | 0.180 |
| R-free | 0.21010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r1k |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.269 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.164 | 1.000 |
| Number of reflections | 36796 | 1809 |
| <I/σ(I)> | 16.6 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7.4 | |
| CC(1/2) | 0.995 | 0.786 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 100 mM Tris-HCl pH 8.5 adjusted at room temperature, 10% w/v PEG 8000, and 500 mM (NH4)2SO4 |
