4MUN
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(2-nitro-4-(trifluoromethyl)phenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic 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 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.370, 70.810, 81.780 |
| Unit cell angles | 90.00, 99.15, 90.00 |
Refinement procedure
| Resolution | 25.170 - 1.570 |
| R-factor | 0.16561 |
| Rwork | 0.164 |
| R-free | 0.20049 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3le8 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.202 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.220 | 1.670 |
| High resolution limit [Å] | 1.570 | 1.580 |
| Rmerge | 0.063 | 0.549 |
| Number of reflections | 74634 | |
| <I/σ(I)> | 13 | 2.3 |
| Completeness [%] | 99.9 | 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 |
