5SJ9
Crystal Structure of human phosphodiesterase 10 in complex with N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-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 | 2012-04-30 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999980 |
Spacegroup name | H 3 |
Unit cell lengths | 135.419, 135.419, 235.128 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.600 - 2.390 |
R-factor | 0.1787 |
Rwork | 0.176 |
R-free | 0.23290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.581 |
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] | 43.560 | 43.600 | 2.450 |
High resolution limit [Å] | 2.390 | 10.690 | 2.390 |
Rmerge | 0.081 | 0.017 | 1.405 |
Rmeas | 0.090 | 0.019 | 1.567 |
Total number of observations | 330020 | ||
Number of reflections | 63648 | 712 | 4745 |
<I/σ(I)> | 14.25 | 61.5 | 1.2 |
Completeness [%] | 99.9 | 98.6 | 99.9 |
Redundancy | 5.185 | 5.263 | 5.103 |
CC(1/2) | 0.999 | 1.000 | 0.506 |
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 |