5C2H
PDE10 complexed with 6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[3-(2-quinolyl)propoxy]pyrimidin-4-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.657, 81.280, 157.101 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.100 - 2.090 |
| R-factor | 0.2088 |
| Rwork | 0.207 |
| R-free | 0.23990 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4zo5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.620 |
| High resolution limit [Å] | 1.560 | 3.360 | 1.560 |
| Rmerge | 0.051 | 0.031 | 0.327 |
| Total number of observations | 548846 | ||
| Number of reflections | 88979 | ||
| <I/σ(I)> | 15.2 | ||
| Completeness [%] | 98.7 | 99.6 | 93.9 |
| Redundancy | 6.2 | 6.9 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 100mM HEPES, 20% PEG3350, 200mM MgCl2, and 10mM 2-Mercaptoethanol |
