5SII
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12cc(c(cc1[C@H](C(=NN=C2c3cc(c(cc3)OC)OC)C)CC)OC)OC, micromolar IC50=1.5247104
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 | 2011-01-27 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.531, 135.531, 235.479 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.710 - 2.180 |
R-factor | 0.1774 |
Rwork | 0.175 |
R-free | 0.22530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.011 |
RMSD bond angle | 1.719 |
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] | 43.710 | 43.710 | 2.240 |
High resolution limit [Å] | 2.180 | 9.750 | 2.180 |
Rmerge | 0.092 | 0.020 | 1.331 |
Rmeas | 0.102 | 0.022 | 1.477 |
Total number of observations | 442986 | ||
Number of reflections | 84165 | 929 | 6249 |
<I/σ(I)> | 13.3 | 61.85 | 1.32 |
Completeness [%] | 100.0 | 98.9 | 100 |
Redundancy | 5.263 | 5.448 | 5.335 |
CC(1/2) | 0.999 | 1.000 | 0.473 |
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 |