5SEZ
Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-6-ethyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-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 | 2011-05-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.732, 135.732, 235.193 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.670 - 1.990 |
R-factor | 0.1779 |
Rwork | 0.176 |
R-free | 0.21760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.011 |
RMSD bond angle | 1.721 |
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] | 43.670 | 43.670 | 2.040 |
High resolution limit [Å] | 1.990 | 8.900 | 1.990 |
Rmerge | 0.073 | 0.021 | 1.110 |
Rmeas | 0.079 | 0.024 | 1.236 |
Total number of observations | 574250 | ||
Number of reflections | 110804 | 1239 | 8233 |
<I/σ(I)> | 11.8 | 51.96 | 1.45 |
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 5.22 | 5.32 | 5.175 |
CC(1/2) | 0.999 | 0.999 | 0.576 |
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 |