4DDK
Pantothenate synthetase in complex with 1,3-benzodioxole-5-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-16 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.93 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.190, 70.710, 81.690 |
| Unit cell angles | 90.00, 99.14, 90.00 |
Refinement procedure
| Resolution | 26.854 - 1.750 |
| R-factor | 0.18711 |
| Rwork | 0.184 |
| R-free | 0.24111 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.642 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.854 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.077 | 0.422 |
| Number of reflections | 49952 | |
| <I/σ(I)> | 11.6 | 2.8 |
| Completeness [%] | 91.5 | 89.6 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | 12% PEG 3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% ethylene glycol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
