5SDV
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1cocn1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.001258
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 | 2010-08-02 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.343, 135.343, 235.651 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.730 - 2.150 |
R-factor | 0.1779 |
Rwork | 0.175 |
R-free | 0.23180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.016 |
RMSD bond angle | 2.146 |
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] | 43.730 | 43.730 | 2.210 |
High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
Rmerge | 0.114 | 0.027 | 1.161 |
Rmeas | 0.127 | 0.030 | 1.287 |
Total number of observations | 458471 | ||
Number of reflections | 87514 | 970 | 6466 |
<I/σ(I)> | 11.62 | 44.73 | 1.5 |
Completeness [%] | 99.9 | 99.1 | 100 |
Redundancy | 5.239 | 5.362 | 5.386 |
CC(1/2) | 0.998 | 0.999 | 0.526 |
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 |