3AS3
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant 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 | 2009-04-30 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.870, 83.570, 102.890 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.570 - 2.400 |
R-factor | 0.1582 |
Rwork | 0.154 |
R-free | 0.22980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b9a |
RMSD bond length | 0.019 |
RMSD bond angle | 1.748 |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.575 | 2.500 | |
High resolution limit [Å] | 2.400 | 50.000 | 2.400 |
Rmerge | 0.114 | 0.475 | |
Rmeas | 0.548 | ||
Number of reflections | 23105 | 2611 | |
<I/σ(I)> | 13.16 | 6.1 | |
Completeness [%] | 99.7 | 99.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | hanging drop | 5.5 | 293 | 26%(w/v) PEG4000, 0.2M Ammonium Acetate, 0.1M Sodium Acetate, pH 5.5, hanging drop, temperature 293K |