3IVX
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-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 | 48.710, 70.830, 81.920 |
| Unit cell angles | 90.00, 99.66, 90.00 |
Refinement procedure
| Resolution | 33.845 - 1.730 |
| R-factor | 0.185 |
| Rwork | 0.182 |
| R-free | 0.23090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cow |
| 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] | 80.000 | 1.820 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.072 | 0.575 |
| Number of reflections | 57120 | |
| <I/σ(I)> | 11.5 | 2 |
| Completeness [%] | 99.2 | 97.1 |
| Redundancy | 3.6 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 12-14% PEG3000, 100-150 mM Li2SO4, 100 mM imidazole, 2-4% v/v ethanol, 5-10% v/v glycerol and 20 mM MgCl2., pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
