5SFN
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]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 | 2011-10-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.677, 135.677, 235.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.640 - 2.020 |
R-factor | 0.18 |
Rwork | 0.178 |
R-free | 0.22240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.797 |
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] | 43.640 | 43.640 | 2.070 |
High resolution limit [Å] | 2.020 | 9.030 | 2.020 |
Rmerge | 0.073 | 0.019 | 1.484 |
Rmeas | 0.081 | 0.021 | 1.650 |
Total number of observations | 549193 | ||
Number of reflections | 105885 | 1182 | 7818 |
<I/σ(I)> | 13.95 | 57.82 | 1.12 |
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 5.187 | 5.228 | 5.233 |
CC(1/2) | 0.999 | 1.000 | 0.423 |
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 |