3ARR
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with PENTOXIFYLLINE
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 | 2009-03-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9840 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.020, 85.340, 62.970 |
| Unit cell angles | 90.00, 112.90, 90.00 |
Refinement procedure
| Resolution | 19.948 - 1.650 |
| R-factor | 0.1456 |
| Rwork | 0.143 |
| R-free | 0.18780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b9a |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.368 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.948 | 1.690 | |
| High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
| Rmerge | 0.070 | 0.028 | 0.470 |
| Rmeas | 0.034 | 0.564 | |
| Number of reflections | 68396 | 662 | 5076 |
| <I/σ(I)> | 12.34 | 25.8 | 3.7 |
| Completeness [%] | 97.2 | 79.6 | 97.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 8.5 | 293 | 1.1M Ammonium Sulfate, 0.1M Tris, pH 8.5, hanging drop, temperature 293K |
