5SIH
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(nc1[nH]cnc1c2Sc3cc(ccc3)C)N5CCN(c4ncccc4)CC5, micromolar IC50=0.042
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 | 2008-01-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 135.700, 135.700, 235.820 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.690 - 1.900 |
R-factor | 0.1963 |
Rwork | 0.194 |
R-free | 0.24330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.891 |
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] | 43.650 | 43.690 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.078 | 0.019 | 1.150 |
Rmeas | 0.092 | 0.022 | 1.342 |
Total number of observations | 477096 | ||
Number of reflections | 127093 | 1386 | 9485 |
<I/σ(I)> | 11.57 | 40.43 | 1.03 |
Completeness [%] | 99.6 | 97.2 | 99.9 |
Redundancy | 3.754 | 3.777 | 3.794 |
CC(1/2) | 0.998 | 0.999 | 0.387 |
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 |