8EVO
Sulfatase from Mycobacterium tuberculosis (Rv3406) in complex with inhibitor FG2216
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 291 |
| Detector technology | PIXEL |
| Collection date | 2021-07-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.040, 129.006, 138.355 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.430 - 2.400 |
| Rwork | 0.246 |
| R-free | 0.28890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ffa |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.734 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0349) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.430 | 2.480 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rpim | 0.070 | |
| Number of reflections | 46395 | 4474 |
| <I/σ(I)> | 9.5 | 1.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 52.6 | 52.4 |
| CC(1/2) | 0.998 | 0.652 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 16% PEG2000, 100 mM Tris, pH 8.5, 2% MPD, 300 mM magnesium nitrate |
