3MU6
Inhibiting the Binding of Class IIa Histone Deacetylases to Myocyte Enhancer Factor-2 by Small Molecules
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | OTHER |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.567, 61.622, 61.478 |
| Unit cell angles | 114.12, 89.99, 89.95 |
Refinement procedure
| Resolution | 33.444 - 2.434 |
| R-factor | 0.231 |
| Rwork | 0.230 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1egw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.330 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.6.1_357) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.520 |
| High resolution limit [Å] | 2.430 | 5.230 | 2.430 |
| Rmerge | 0.067 | 0.043 | 0.255 |
| Number of reflections | 19854 | ||
| <I/σ(I)> | 18.5 | ||
| Completeness [%] | 95.6 | 98 | 93.9 |
| Redundancy | 2.4 | 2.4 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 4.7 | 291 | 50 mM acetic acid, 142mM NaCl, 5mM MgCl2, 10mM CaCl2, 3.3% Glycerol, 22.5% 3K PEG, pH 4.7, hanging drop, temperature 291K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | acetic acid | ||
| 10 | 1 | 2 | CaCl2 | ||
| 11 | 1 | 2 | Glycerol | ||
| 12 | 1 | 2 | 3K PEG | ||
| 2 | 1 | 1 | NaCl | ||
| 3 | 1 | 1 | MgCl2 | ||
| 4 | 1 | 1 | CaCl2 | ||
| 5 | 1 | 1 | Glycerol | ||
| 6 | 1 | 1 | 3K PEG | ||
| 7 | 1 | 2 | acetic acid | ||
| 8 | 1 | 2 | NaCl | ||
| 9 | 1 | 2 | MgCl2 |
