3AS2
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant 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 | 2009-02-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999989 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.290, 84.050, 102.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.685 - 1.800 |
R-factor | 0.1493 |
Rwork | 0.147 |
R-free | 0.19340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b9a |
RMSD bond length | 0.026 |
RMSD bond angle | 2.110 |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.685 | 1.850 | |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.063 | 0.023 | 0.403 |
Rmeas | 0.073 | 0.027 | 0.462 |
Number of reflections | 53535 | 665 | 3921 |
<I/σ(I)> | 16.14 | 39.7 | 3.9 |
Completeness [%] | 99.7 | 95.5 | 99.7 |
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 |