5SEN
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(1-quinolin-2-ylimidazol-4-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 | CCD |
Collection date | 2009-06-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.313, 135.313, 234.965 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.450 - 2.040 |
R-factor | 0.214 |
Rwork | 0.212 |
R-free | 0.25070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.417 |
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] | 28.450 | 28.450 | 2.090 |
High resolution limit [Å] | 2.040 | 9.120 | 2.040 |
Rmerge | 0.076 | 0.030 | 1.079 |
Rmeas | 0.089 | 0.037 | 1.277 |
Total number of observations | 365549 | ||
Number of reflections | 97435 | 948 | 7436 |
<I/σ(I)> | 11.52 | 31.23 | 1.55 |
Completeness [%] | 95.4 | 82.2 | 98 |
Redundancy | 3.752 | 3.149 | 3.575 |
CC(1/2) | 0.997 | 0.996 | 0.485 |
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 |