5SJA
Crystal Structure of human phosphodiesterase 10 in complex with N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-phenyl-3-(pyridin-2-yloxymethyl)thieno[2,3-c]pyrazole-5-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 | CCD |
Collection date | 2008-08-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 136.340, 136.340, 235.180 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.690 - 2.130 |
R-factor | 0.184 |
Rwork | 0.182 |
R-free | 0.22890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.700 | 43.690 | 2.190 |
High resolution limit [Å] | 2.130 | 9.530 | 2.130 |
Rmerge | 0.076 | 0.024 | 1.140 |
Rmeas | 0.088 | 0.028 | 1.337 |
Total number of observations | 349079 | ||
Number of reflections | 90664 | 995 | 6427 |
<I/σ(I)> | 11.39 | 38.61 | 1.17 |
Completeness [%] | 99.5 | 96.4 | 95 |
Redundancy | 3.85 | 3.68 | 3.486 |
CC(1/2) | 0.998 | 0.999 | 0.372 |
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 |