3ARY
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
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 | 2009-04-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9840 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.080, 51.030, 93.270 |
| Unit cell angles | 90.00, 99.55, 90.00 |
Refinement procedure
| Resolution | 19.970 - 1.350 |
| R-factor | 0.165 |
| Rwork | 0.164 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b9a |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.542 |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.972 | 1.390 | |
| High resolution limit [Å] | 1.350 | 6.040 | 1.350 |
| Rmerge | 0.053 | 0.023 | 0.505 |
| Rmeas | 0.027 | 0.589 | |
| Number of reflections | 129106 | 1457 | 9399 |
| <I/σ(I)> | 16.19 | 44.9 | 2.8 |
| Completeness [%] | 97.3 | 91.6 | 95.9 |
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 |
