5C29
PDE10 complexed with 6-chloro-2-cyclopropyl-5-methyl-N-propyl-pyrimidin-4-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-05-08 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.480, 81.190, 152.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.180 - 2.050 |
R-factor | 0.2106 |
Rwork | 0.209 |
R-free | 0.23370 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
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 | 2.120 |
High resolution limit [Å] | 2.050 | 4.420 | 2.050 |
Rmerge | 0.063 | 0.038 | 0.413 |
Total number of observations | 220221 | ||
Number of reflections | 38491 | ||
<I/σ(I)> | 11 | ||
Completeness [%] | 97.8 | 98.9 | 86.4 |
Redundancy | 5.7 | 5.8 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 100mM HEPES pH 7.0, 20% PEG3350, 200mM MgCl2, and 10mM 2-Mercaptoethanol |