3ARX
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with Propentofylline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97935 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.110, 50.930, 93.170 |
| Unit cell angles | 90.00, 99.45, 90.00 |
Refinement procedure
| Resolution | 40.656 - 1.160 |
| R-factor | 0.1619 |
| Rwork | 0.161 |
| R-free | 0.18520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b9a |
| RMSD bond length | 0.034 |
| RMSD bond angle | 2.597 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.656 | 1.190 | |
| High resolution limit [Å] | 1.160 | 5.190 | 1.160 |
| Rmerge | 0.059 | 0.040 | 0.285 |
| Rmeas | 0.046 | 0.363 | |
| Number of reflections | 204668 | 2239 | 13477 |
| <I/σ(I)> | 12.52 | 27.2 | 3.3 |
| Completeness [%] | 98.4 | 90.8 | 88.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 5.6 | 293 | 16%(W/V) PEG 4000, 21%(v/v) propanol, 0.1M Na-Acetate, pH 5.6, hanging drop, temperature 293K |
