5SEP
Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(4-cyclopentyl-1-methylimidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
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 | 2011-11-06 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.310, 135.310, 235.458 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.530 - 2.100 |
R-factor | 0.1764 |
Rwork | 0.174 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.624 |
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] | 43.530 | 43.530 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.069 | 0.014 | 1.280 |
Rmeas | 0.076 | 0.016 | 1.420 |
Total number of observations | 492557 | ||
Number of reflections | 93809 | 1042 | 6929 |
<I/σ(I)> | 17.57 | 90.29 | 1.29 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 5.251 | 5.142 | 5.34 |
CC(1/2) | 0.999 | 1.000 | 0.479 |
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 |