4MUE
Crystal strcture of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-(trifluoromethyl)phenylsulfonylcarbamoyl)-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 | 48.640, 70.440, 81.900 |
| Unit cell angles | 90.00, 99.60, 90.00 |
Refinement procedure
| Resolution | 80.850 - 2.060 |
| R-factor | 0.18037 |
| Rwork | 0.177 |
| R-free | 0.24696 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3le8 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.063 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.850 | 2.170 |
| High resolution limit [Å] | 2.060 | 2.060 |
| Rmerge | 0.091 | 0.532 |
| Number of reflections | 33903 | |
| <I/σ(I)> | 11.5 | 2.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.7 | 3.7 |
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 |
