3MBM
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with cytosine and FoL fragment 717, imidazo[2,1-b][1,3]thiazol-6-ylmethanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-22 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.543, 67.569, 60.030 |
| Unit cell angles | 90.00, 96.12, 90.00 |
Refinement procedure
| Resolution | 25.500 - 1.800 |
| R-factor | 0.189 |
| Rwork | 0.188 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ike |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.745 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.081 | 0.256 |
| Number of reflections | 41626 | |
| <I/σ(I)> | 20.1 | 2.52 |
| Completeness [%] | 88.4 | 81.6 |
| Redundancy | 1.7 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 20% PEG 4000, 100 mM Tris, 200 mM NaCl, 5 mM ZnCl2 with 34.4 mg/mL protein for 3 days. Crystal soaked in 25 mM cytosine and fragment 717 in same buffer for 3 weeks. VAPOR DIFFUSION, SITTING DROP, temperature 289K, pH 8.0 |
