3ISJ
Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 293 |
| Wavelength(s) | 0.93 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.240, 71.130, 81.710 |
| Unit cell angles | 90.00, 99.68, 90.00 |
Refinement procedure
| Resolution | 40.260 - 2.200 |
| R-factor | 0.17491 |
| Rwork | 0.170 |
| R-free | 0.26613 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.017 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.260 | 2.250 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.105 | 0.586 |
| Number of reflections | 26779 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 12-14% PEG 3000, 100-150 mM Li2SO4, 100-150 mM Imidazole, 2-4% Ethanol, 5-10% Glycerol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
