4MUJ
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.730, 70.770, 81.820 |
| Unit cell angles | 90.00, 99.36, 90.00 |
Refinement procedure
| Resolution | 98.891 - 1.920 |
| R-factor | 0.17357 |
| Rwork | 0.171 |
| R-free | 0.22892 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.975 |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.891 | 2.020 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.089 | 0.505 |
| Number of reflections | 41581 | |
| <I/σ(I)> | 11.3 | 3.5 |
| Completeness [%] | 99.0 | 99.2 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 11-14% w/v PEG3000, 150 mM lithium sulfate, 100 mM imidazole, 2% v/v ethanol, 10% v/v glycerol, 20 mM magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
