5SEH
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-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 | 2010-09-18 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.596, 135.596, 236.253 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.640 - 2.100 |
R-factor | 0.1938 |
Rwork | 0.192 |
R-free | 0.23430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.369 |
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] | 41.640 | 41.640 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.085 | 0.028 | 0.873 |
Rmeas | 0.095 | 0.031 | 0.972 |
Total number of observations | 484622 | ||
Number of reflections | 94317 | 1049 | 6988 |
<I/σ(I)> | 14.31 | 45.87 | 1.88 |
Completeness [%] | 99.7 | 98.5 | 100 |
Redundancy | 5.138 | 5.095 | 5.13 |
CC(1/2) | 0.998 | 0.999 | 0.649 |
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 |