1DY4
CBH1 IN COMPLEX WITH S-PROPRANOLOL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | R-AXIS IIC |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 82.960, 83.110, 110.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.900 |
| R-factor | 0.197 * |
| Rwork | 0.191 |
| R-free | 0.22400 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cel |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.600 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS (1.0) |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.600 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.043 | 0.095 |
| Total number of observations | 375375 * | |
| Number of reflections | 30518 | |
| <I/σ(I)> | 32.6 | 12.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | HANGING DROPS. EQUAL VOLUMES OF 9 MG/ML PROTEIN/7.5 MM S-PROPRANOLOL AND RESERVOIR SOLUTION CONTAINING 0.1 M MES (PH 7.0), 24% (W/V) MONOMETHYL ETHER PEG 5000, 15% GLYCEROL AND 10 MM COCL2. |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 9 (mg/ml) | |
| 2 | 1 | drop | (S)-propanolol | 7.5 (mM) | |
| 3 | 1 | reservoir | MES | 100 (mM) | |
| 4 | 1 | reservoir | mPEG5000 | 24 (%(w/v)) | |
| 5 | 1 | reservoir | glycerol | 15 (%(v/v)) | |
| 6 | 1 | reservoir | 10 (mM) |
