3K14
Co-crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 535, ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-19 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 117.117, 67.914, 60.363 |
Unit cell angles | 90.00, 96.39, 90.00 |
Refinement procedure
Resolution | 26.950 - 1.700 |
R-factor | 0.178 |
Rwork | 0.177 |
R-free | 0.19800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.553 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.060 | 0.211 |
Number of reflections | 48747 | |
<I/σ(I)> | 17.5 | 3.75 |
Completeness [%] | 94.1 | 79.1 |
Redundancy | 3 | 1.8 |
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, 20 mM soak FOL 535, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 289K |