5SE7
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-phenyl-[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 | 2010-02-01 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.504, 135.504, 235.801 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.760 - 2.170 |
R-factor | 0.182 |
Rwork | 0.179 |
R-free | 0.23220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.489 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.760 | 43.760 | 2.230 |
High resolution limit [Å] | 2.170 | 9.700 | 2.170 |
Rmerge | 0.121 | 0.026 | 1.453 |
Rmeas | 0.135 | 0.029 | 1.633 |
Total number of observations | 438811 | ||
Number of reflections | 85272 | 946 | 6277 |
<I/σ(I)> | 11.71 | 44.93 | 1.2 |
Completeness [%] | 99.9 | 99.1 | 99.8 |
Redundancy | 5.146 | 5.562 | 4.81 |
CC(1/2) | 0.994 | 0.999 | 0.365 |
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 |