3KE1
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei in complex with a fragment-nucleoside fusion D000161829
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-03 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.083, 66.964, 59.166 |
| Unit cell angles | 90.00, 95.42, 90.00 |
Refinement procedure
| Resolution | 28.220 - 2.050 |
| R-factor | 0.186 |
| Rwork | 0.184 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3foe |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.472 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.131 | 0.357 |
| Number of reflections | 28561 | |
| <I/σ(I)> | 10.2 | 2.2 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 3.9 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 289 | 20% PEG 3350, 0.2 M magnesium formate, 34.4 mg/mL protein, 5 mM D000161829 soaked for 10 days, crystal tracking ID 205278a10, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
