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 |