2A3A
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 173 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-09-11 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 41 |
| Unit cell lengths | 117.229, 117.229, 100.021 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.187 |
| Rwork | 0.187 |
| R-free | 0.22600 |
| Structure solution method | known phases |
| Starting model (for MR) | 1w9p |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.470 |
| 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] | 20.000 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.136 | 0.540 |
| Number of reflections | 78620 | |
| <I/σ(I)> | 13.1 | 2.6 |
| Completeness [%] | 99.5 | 98 |
| Redundancy | 4.3 |
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 |
