5SJY
Crystal Structure of human phosphodiesterase 10 in complex with 4-bromo-2,5-dimethyl-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 | PIXEL |
Collection date | 2010-02-02 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 136.053, 136.053, 235.986 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.810 - 2.200 |
R-factor | 0.2049 |
Rwork | 0.202 |
R-free | 0.26470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.919 |
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] | 43.810 | 43.810 | 2.260 |
High resolution limit [Å] | 2.200 | 9.840 | 2.200 |
Rmerge | 0.159 | 0.064 | 2.029 |
Rmeas | 0.170 | 0.068 | 2.169 |
Total number of observations | 639792 | ||
Number of reflections | 82691 | 918 | 6109 |
<I/σ(I)> | 8.25 | 24.57 | 1.1 |
Completeness [%] | 100.0 | 99 | 99.9 |
Redundancy | 7.737 | 7.593 | 8.008 |
CC(1/2) | 0.996 | 0.997 | 0.351 |
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 |