5SKD
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3cc(ccc3F)F)c4cc(ccc4)OC(F)(F)F, micromolar IC50=0.047063
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 | 2008-10-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.640, 135.640, 234.830 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.610 - 2.300 |
R-factor | 0.1632 |
Rwork | 0.163 |
R-free | 0.17750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.635 |
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] | 43.610 | 43.610 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.085 | 0.026 | 0.877 |
Rmeas | 0.106 | 0.032 | 1.092 |
Total number of observations | 204436 | ||
Number of reflections | 70986 | 777 | 5097 |
<I/σ(I)> | 10.13 | 37.37 | 1.25 |
Completeness [%] | 99.2 | 97 | 95.6 |
Redundancy | 2.88 | 2.866 | 2.747 |
CC(1/2) | 0.996 | 0.997 | 0.350 |
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 |