4DDM
Pantothenate synthetase in complex with 2,1,3-benzothiadiazole-5-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.450, 71.040, 81.970 |
| Unit cell angles | 90.00, 99.49, 90.00 |
Refinement procedure
| Resolution | 35.520 - 1.830 |
| R-factor | 0.16663 |
| Rwork | 0.164 |
| R-free | 0.22054 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.025 |
| RMSD bond angle | 1.948 |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.420 | 1.950 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.068 | 0.531 |
| Number of reflections | 48452 | |
| <I/σ(I)> | 17 | 2.6 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 4.3 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | 10-15% PEG 3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% ethylene glycol, 20 mM MgCl2 , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
