5SH2
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-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 | 2010-03-28 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.394, 135.394, 235.191 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.550 - 2.190 |
R-factor | 0.182 |
Rwork | 0.180 |
R-free | 0.22040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.391 |
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] | 43.550 | 43.550 | 2.250 |
High resolution limit [Å] | 2.190 | 9.790 | 2.190 |
Rmerge | 0.058 | 0.018 | 0.873 |
Rmeas | 0.068 | 0.021 | 1.034 |
Total number of observations | 286119 | ||
Number of reflections | 82196 | 888 | 6074 |
<I/σ(I)> | 14.55 | 55.47 | 1.49 |
Completeness [%] | 99.3 | 95.7 | 99.8 |
Redundancy | 3.481 | 3.315 | 3.541 |
CC(1/2) | 0.999 | 0.999 | 0.509 |
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 |