1BX6
CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 277 |
| Detector technology | AREA DETECTOR |
| Collection date | 1995-06-23 |
| Detector | XUONG-HAMLIN MULTIWIRE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.190, 73.180, 99.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.21 |
| Rwork | 0.202 |
| R-free | 0.34000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bkx |
| RMSD bond length | 0.020 |
| RMSD bond angle | 20.000 * |
| Data reduction software | UCSD |
| Data scaling software | UCSD |
| Phasing software | X-PLOR |
| Refinement software | TNT (5E) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.095 * | |
| Number of reflections | 20045 | |
| <I/σ(I)> | 6.5 | 1 |
| Completeness [%] | 84.0 | 65 |
| Redundancy | 3.5 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8 | 4 * | pH 8.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 7 (mg/ml) | |
| 2 | 1 | drop | balanol | 0.5 (mM) | |
| 3 | 1 | drop | MPD | 3 (%) | |
| 4 | 1 | drop | PEG200 | 3 (%) | |
| 5 | 1 | drop | Bicine | 100 (mM) | |
| 6 | 1 | reservoir | MPD | 15 (%) | |
| 7 | 1 | reservoir | PEG200 | 10 (%) | |
| 8 | 1 | reservoir | Tris-HCl | 100 (mM) |
