5SE8
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-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 | 2011-05-07 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.812, 135.812, 235.994 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.690 - 1.990 |
R-factor | 0.1752 |
Rwork | 0.173 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.739 |
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] | 43.690 | 43.690 | 2.040 |
High resolution limit [Å] | 1.990 | 8.900 | 1.990 |
Rmerge | 0.091 | 0.022 | 1.448 |
Rmeas | 0.111 | 0.024 | 1.613 |
Total number of observations | 579859 | ||
Number of reflections | 111250 | 1242 | 8171 |
<I/σ(I)> | 10.98 | 53.4 | 1.29 |
Completeness [%] | 99.9 | 99.2 | 99.7 |
Redundancy | 5.22 | 5.269 | 5.189 |
CC(1/2) | 0.998 | 0.999 | 0.450 |
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 |