6XPP
Crystal structure of itaconate modified Mycobaterium tuberculosis isocitrate lyase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.953733 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 79.314, 133.171, 159.318 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.377 - 1.550 |
| Rwork | 0.158 |
| R-free | 0.17910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f8i |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.303 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.377 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.123 | 2.057 |
| Rmeas | 0.128 | 2.133 |
| Rpim | 0.034 | 0.560 |
| Number of reflections | 242871 | 11809 |
| <I/σ(I)> | 11.6 | 1.4 |
| Completeness [%] | 99.7 | 99 |
| Redundancy | 13.8 | 14.1 |
| CC(1/2) | 0.999 | 0.613 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 20% PEG3350, 0.2M sodium nitrate, 0.1M bis-tris propane |
