3IUE
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-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 |
| Collection date | 2009-02-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.550, 70.710, 81.840 |
| Unit cell angles | 90.00, 99.37, 90.00 |
Refinement procedure
| Resolution | 27.680 - 1.730 |
| R-factor | 0.1743 |
| Rwork | 0.172 |
| R-free | 0.20755 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cow |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.490 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.680 | 1.820 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.079 | 0.539 |
| Number of reflections | 57085 | |
| <I/σ(I)> | 11.9 | 2.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.7 | 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 |
