5SKE
Crystal Structure of human phosphodiesterase 10 in complex with 2-tert-butyl-5-(pyrimidin-5-ylamino)-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
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 | 2011-02-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.086, 135.086, 235.075 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.460 - 2.200 |
R-factor | 0.1789 |
Rwork | 0.177 |
R-free | 0.21480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.004 |
RMSD bond angle | 1.200 |
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] | 43.460 | 43.460 | 2.260 |
High resolution limit [Å] | 2.150 | 9.840 | 2.150 |
Rmerge | 0.179 | 0.062 | 1.496 |
Rmeas | 0.158 | 0.070 | 1.664 |
Total number of observations | 419551 | ||
Number of reflections | 45083 | 905 | 6081 |
<I/σ(I)> | 7.88 | 19.72 | 1.06 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 10.08 | 5.11 | 5.219 |
CC(1/2) | 0.993 | 0.993 | 0.241 |
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 |