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 |