3T80
Crystal structure of 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Salmonella typhimurium bound to cytidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97949 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 200.013, 147.657, 56.919 |
Unit cell angles | 90.00, 106.38, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.500 |
R-factor | 0.212 |
Rwork | 0.211 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ghz |
RMSD bond length | 0.013 |
RMSD bond angle | 1.744 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.540 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.061 | 0.501 |
Number of reflections | 54267 | |
<I/σ(I)> | 19.876 | |
Completeness [%] | 98.9 | 99.8 |
Redundancy | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | SATYA.00122.A.AN1 15 mg/mL, 222391E7 (10% PEG8000, 100 mM imidazole, pH 8.0, 200 mM calcium acetate, 2 mM zinc acetate, 2 mM magnesium chloride), cryosolvent (25% ethylene glycol, 2 mM zinc acetate, 2 mM magnsium chloride), VAPOR DIFFUSION, SITTING DROP, temperature 293K |