6VB9
Covalent adduct of cis-2,3-epoxysuccinic acid with Isocitrate Lyase-1 from Mycobacterium tuberculosis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 160 |
| Detector technology | PIXEL |
| Collection date | 2018-03-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.065, 129.065, 167.825 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.935 - 1.881 |
| R-factor | 0.1813 |
| Rwork | 0.179 |
| R-free | 0.22760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f8i |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.853 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.910 |
| High resolution limit [Å] | 1.880 | 5.100 | 1.880 |
| Rmerge | 0.300 | 0.085 | 2.687 |
| Rmeas | 0.318 | 0.090 | 3.002 |
| Rpim | 0.104 | 0.029 | 1.300 |
| Total number of observations | 1087767 | ||
| Number of reflections | 120374 | 7019 | 3494 |
| <I/σ(I)> | 2.2 | ||
| Completeness [%] | 90.7 | 99.5 | 53.1 |
| Redundancy | 9 | 9.6 | 4.9 |
| CC(1/2) | 0.997 | 0.131 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 0.1 M Tris pH 8.0 Sodium Acetate (0.2 M) 30% PEG 4000 |
