5M4N
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 | 2010-08-16 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5412 |
Spacegroup name | P 64 |
Unit cell lengths | 108.249, 108.249, 85.221 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 93.750 - 2.600 |
R-factor | 0.20552 |
Rwork | 0.203 |
R-free | 0.25958 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bu8 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.748 |
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] | 93.750 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.093 | 0.642 |
Number of reflections | 16626 | |
<I/σ(I)> | 6.1 | 1.6 |
Completeness [%] | 95.4 | 95.9 |
Redundancy | 2.3 | 1.8 |
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 |