5SH7
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH O=C(NC1COC1)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1cc(C2CC2)c[nH]c1=O, micromolar IC50=0.012286
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 | 2010-02-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.448, 135.448, 236.063 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.570 - 2.660 |
R-factor | 0.1812 |
Rwork | 0.177 |
R-free | 0.25310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.570 | 43.570 | 2.720 |
High resolution limit [Å] | 2.650 | 11.850 | 2.650 |
Rmerge | 0.170 | 0.031 | 1.226 |
Rmeas | 0.200 | 0.036 | 1.450 |
Total number of observations | 166378 | ||
Number of reflections | 46724 | 512 | 3432 |
<I/σ(I)> | 6.72 | 31.4 | 1.03 |
Completeness [%] | 99.6 | 96.2 | 99.6 |
Redundancy | 3.561 | 3.631 | 3.552 |
CC(1/2) | 0.986 | 0.998 | 0.315 |
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 |