3ARU
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant 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 | 2009-02-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999989 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.670, 83.930, 102.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.900 - 1.900 |
R-factor | 0.1461 |
Rwork | 0.143 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b9a |
RMSD bond length | 0.024 |
RMSD bond angle | 2.013 |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.901 | 1.950 | |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.120 | 0.074 | 0.362 |
Rmeas | 0.080 | 0.389 | |
Number of reflections | 45919 | 538 | 3356 |
<I/σ(I)> | 18.02 | 33.8 | 7.8 |
Completeness [%] | 99.8 | 90.6 | 100 |
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 |