5M4K
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-04-22 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5412 |
Spacegroup name | P 64 |
Unit cell lengths | 108.092, 108.092, 84.441 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 24.820 - 2.600 |
R-factor | 0.2154 |
Rwork | 0.212 |
R-free | 0.27289 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bu8 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.664 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.960 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.100 | 0.502 |
Number of reflections | 16529 | |
<I/σ(I)> | 5.4 | 1.3 |
Completeness [%] | 95.3 | 94.1 |
Redundancy | 2.06 | 1.94 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.8 | 277 | 0.1 M SODIUM ACETATE PH 5.8 0.125 M MAGNESIUM CHLORIDE 6% ISOPROPANOL |