3ART
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with DEQUALINIUM
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-01-08 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.600, 84.150, 102.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.936 - 2.230 |
| R-factor | 0.1649 |
| Rwork | 0.162 |
| R-free | 0.22870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b9a |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.765 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.936 | 2.290 | |
| High resolution limit [Å] | 2.230 | 9.980 | 2.230 |
| Rmerge | 0.082 | 0.021 | 0.390 |
| Rmeas | 0.025 | 0.447 | |
| Number of reflections | 28235 | 301 | 1771 |
| <I/σ(I)> | 17.64 | 51.1 | 4.6 |
| Completeness [%] | 98.3 | 79 | 84.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 5.5 | 293 | 26%(w/v) PEG 4000, 0.2M Ammonium Acetate, 0.1M Sodium Acetate, pH 5.5, hanging drop, temperature 293K |
