3LE8
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Detector technology | CCD |
| Collection date | 2009-09-10 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.580, 71.140, 81.490 |
| Unit cell angles | 90.00, 99.04, 90.00 |
Refinement procedure
| Resolution | 38.630 - 1.700 |
| R-factor | 0.17458 |
| Rwork | 0.172 |
| R-free | 0.22316 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3iub |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.045 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.630 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.074 | 0.600 |
| Number of reflections | 59906 | |
| <I/σ(I)> | 9.8 | 2.1 |
| Completeness [%] | 99.3 | 99.7 |
| Redundancy | 3.5 | 3.6 |
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 |
