3UPY
Crystal structure of the Brucella abortus enzyme catalyzing the first committed step of the methylerythritol 4-phosphate pathway.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.8726 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.391, 63.379, 79.334 |
| Unit cell angles | 68.79, 75.54, 72.07 |
Refinement procedure
| Resolution | 39.550 - 1.800 |
| R-factor | 0.1648 |
| Rwork | 0.163 |
| R-free | 0.20420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3upl |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.835 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.038 | 0.250 |
| Number of reflections | 73258 | |
| <I/σ(I)> | 18.9 | 2.73 |
| Completeness [%] | 93.5 | 77.6 |
| Redundancy | 1.9 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 14-20% PEG4000, 0.1M HEPES, 0.2M magnesium chloride, 0.5 mM fosmidomycin , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
