5SGY
Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2-(2-methylpropyl)-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-09-28 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.978200 |
Spacegroup name | H 3 |
Unit cell lengths | 135.313, 135.313, 234.951 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.520 - 2.360 |
R-factor | 0.1846 |
Rwork | 0.182 |
R-free | 0.24060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.518 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.520 | 43.520 | 2.420 |
High resolution limit [Å] | 2.360 | 10.550 | 2.360 |
Rmerge | 0.079 | 0.018 | 0.976 |
Rmeas | 0.092 | 0.021 | 1.138 |
Total number of observations | 254309 | ||
Number of reflections | 65702 | 724 | 4870 |
<I/σ(I)> | 14.14 | 59.48 | 1.41 |
Completeness [%] | 99.6 | 97.3 | 99.9 |
Redundancy | 3.871 | 3.648 | 3.799 |
CC(1/2) | 0.998 | 0.999 | 0.487 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2 |