2A3C
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with pentoxifylline
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 173 |
Detector technology | IMAGE PLATE |
Collection date | 2004-09-06 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 |
Unit cell lengths | 117.661, 117.661, 99.367 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.070 |
R-factor | 0.187 |
Rwork | 0.187 |
R-free | 0.21800 |
Structure solution method | known phases |
Starting model (for MR) | 1w9p |
RMSD bond length | 0.009 |
RMSD bond angle | 1.460 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASES (from PDB entry 1W9P) |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.049 | 0.384 |
Number of reflections | 86040 | |
<I/σ(I)> | 20.1 | 2.6 |
Completeness [%] | 94.2 | 85.5 |
Redundancy | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | Tris/HCl, Li2SO4, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |