3SNL
Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors
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 | 2009-06-27 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.445, 80.945, 157.789 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.810 - 2.400 |
R-factor | 0.23944 |
Rwork | 0.235 |
R-free | 0.31707 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.201 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 100.000 | 100.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Number of reflections | 19291 | ||
Completeness [%] | 74.0 | 93 | 14.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 291 | 12-18% PEG 3350, 100 mM MES pH 7.1, 3-6% methanol, VAPOR DIFFUSION, HANGING DROP, temperature 291K |