5SE4
Crystal Structure of human phosphodiesterase 10 in complex with 5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine
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 | 2010-06-24 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.738, 135.738, 236.149 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.820 - 2.500 |
R-factor | 0.1887 |
Rwork | 0.185 |
R-free | 0.25190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.722 |
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] | 43.820 | 43.820 | 2.560 |
High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
Rmerge | 0.165 | 0.061 | 1.417 |
Rmeas | 0.184 | 0.068 | 1.583 |
Total number of observations | 285035 | ||
Number of reflections | 56076 | 618 | 4158 |
<I/σ(I)> | 6.65 | 17.97 | 1.21 |
Completeness [%] | 99.9 | 98.4 | 99.9 |
Redundancy | 5.083 | 4.977 | 5.032 |
CC(1/2) | 0.992 | 0.995 | 0.332 |
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 |