5M4P
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 | 2011-02-10 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5412 |
| Spacegroup name | P 64 |
| Unit cell lengths | 109.442, 109.442, 84.515 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.20218 |
| Rwork | 0.200 |
| R-free | 0.25178 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bu8 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.858 |
| 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] | 29.590 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.090 | 0.541 |
| Number of reflections | 25546 | |
| <I/σ(I)> | 7.1 | 1.5 |
| Completeness [%] | 99.4 | 99 |
| Redundancy | 3.65 | 3.53 |
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 |
