1KNJ
Co-Crystal Structure of 2-C-methyl-D-erythritol 2,4-cyclodiphosphate Synthase (ispF) from E. coli Involved in Mevalonate-Independent Isoprenoid Biosynthesis, Complexed with CMP/MECDP/Mn2+
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-03-26 |
Detector | MARRESEARCH |
Wavelength(s) | 0.9795, 0.9800, 0.9724 |
Spacegroup name | I 21 3 |
Unit cell lengths | 144.254, 144.254, 144.254 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.710 - 2.800 |
Rwork | 0.241 |
R-free | 0.25800 * |
Structure solution method | MAD |
RMSD bond length | 0.010 |
RMSD bond angle | 23.600 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 99.000 | 2.870 |
High resolution limit [Å] | 2.800 * | 2.800 |
Rmerge | 0.066 * | 0.660 |
Total number of observations | 96785 * | |
Number of reflections | 24118 * | |
<I/σ(I)> | 19 | 482 |
Completeness [%] | 99.3 | 100 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 4 * | (NH4)2SO4, PEG 400, NaI, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 4 * | (NH4)2SO4, PEG 400, NaI, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 4 * | (NH4)2SO4, PEG 400, NaI, PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 13.5 (mg/ml) | |
2 | 1 | reservoir | ammonium sulfate | 0.8 (M) | |
3 | 1 | reservoir | PEG400 | 1 (%(w/v)) | |
4 | 1 | reservoir | sodium iodide | 0.2 (M) | |
5 | 1 | reservoir | DL-dithiothreitol | 2 (mM) | |
6 | 1 | reservoir | PIPES | 0.1 (M) | pH6.5 |