2TEC
MOLECULAR DYNAMICS REFINEMENT OF A THERMITASE-EGLIN-C COMPLEX AT 1.98 ANGSTROMS RESOLUTION AND COMPARISON OF TWO CRYSTAL FORMS THAT DIFFER IN CALCIUM CONTENT
Experimental procedure
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.060, 67.230, 90.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 * - 1.980 |
| R-factor | 0.165 * |
| Rwork | 0.165 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.730 |
| Refinement software | GROMOS |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 3.500 * |
| High resolution limit [Å] | 1.800 * |
| Rmerge | 0.072 * |
| Total number of observations | 94298 * |
| Number of reflections | 26664 * |
| Completeness [%] | 93.0 * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | thermitase | 5 (mg/ml) | |
| 2 | 1 | drop | eglin c | 1.7 (mg/ml) | |
| 3 | 1 | drop | sodium acetate | 37.5 (mM) | |
| 4 | 1 | drop | 5 (mM) | ||
| 5 | 1 | drop | PEG4000 | 5 (%) | |
| 6 | 1 | reservoir | PEG4000 | 8-22 (%) | |
| 7 | 1 | reservoir | 0.5 (M) |
