3IUB
Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 293 |
| Detector technology | CCD |
| Collection date | 2009-02-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.370, 70.660, 81.600 |
| Unit cell angles | 90.00, 99.70, 90.00 |
Refinement procedure
| Resolution | 27.650 - 1.500 |
| R-factor | 0.179 |
| Rwork | 0.177 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cow |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.650 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.063 | 0.511 |
| Number of reflections | 86384 | |
| <I/σ(I)> | 12.9 | 2.4 |
| Completeness [%] | 99.7 | 99.1 |
| Redundancy | 3.7 | 3.57 |
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, MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
