7AGU
Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated with MethylMalonyl-coenzyme A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-25 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.87260 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 148.150, 157.975, 116.299 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.130 - 3.100 |
| R-factor | 0.1843 |
| Rwork | 0.183 |
| R-free | 0.20830 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7agp |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.130 | 3.290 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.091 | 1.511 |
| Rmeas | 0.099 | 1.648 |
| Number of reflections | 25082 | 3968 |
| <I/σ(I)> | 14.3 | 1.1 |
| Completeness [%] | 99.8 | 99.3 |
| Redundancy | 6.2 | 6.2 |
| CC(1/2) | 0.999 | 0.542 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 293 | 1.1 M sodium succinate 0.1 M sodium acetate buffer |
