1H46
The catalytic module of Cel7D from Phanerochaete chrysosporium as a chiral selector: Structural studies of its complex with the b-blocker (R)-propranolol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2000-11-15 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 86.143, 46.557, 98.827 |
| Unit cell angles | 90.00, 102.99, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.520 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.21600 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gpi |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.600 * |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.220 * | 1.600 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.085 | 0.405 |
| Number of reflections | 58656 | |
| <I/σ(I)> | 10 | 4.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | HANGING-DROP VAPOUR DIFFUSION EXPERIMENTS INCLUDED 18 MG/ML PROTEIN, 100 MM TRIS-HCL, PH 7.0, 5 MM CACL2, 22.5% POLYETHYLENE GLYCOL 5000, 12% GLYCEROL AND 12.5% (R)-PROPRANOLOL. |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 18 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 100 (mM) | pH7.0 |
| 3 | 1 | drop | 5 (mM) | ||
| 4 | 1 | drop | PEG5000 | 22.5 (%) | |
| 5 | 1 | drop | glycerol | 12 (%) |
