5M4M
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 | 2010-06-30 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5412 |
Spacegroup name | P 64 |
Unit cell lengths | 108.651, 108.651, 83.657 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 27.890 - 2.400 |
R-factor | 0.21894 |
Rwork | 0.217 |
R-free | 0.26170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bu8 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.845 |
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] | 29.370 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.109 | 0.570 |
Number of reflections | 21000 | |
<I/σ(I)> | 4.9 | 1.1 |
Completeness [%] | 95.3 | 93.5 |
Redundancy | 2.01 | 1.97 |
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 |