5F91
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 175.212, 96.497, 124.376 |
| Unit cell angles | 90.00, 102.68, 90.00 |
Refinement procedure
| Resolution | 48.806 - 1.998 |
| R-factor | 0.1529 |
| Rwork | 0.151 |
| R-free | 0.19390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3no9 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.986 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.806 | 2.004 |
| High resolution limit [Å] | 1.998 | 1.998 |
| Rmerge | 0.074 | 0.506 |
| Number of reflections | 130081 | |
| <I/σ(I)> | 13 | 2.1 |
| Completeness [%] | 95.1 | 62.5 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 17% PEG3350, 5% DMSO, 200 mM MgFormate |
