5SKV
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-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 | CCD |
Collection date | 2009-11-20 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.283, 135.283, 234.745 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.510 - 2.600 |
R-factor | 0.2015 |
Rwork | 0.199 |
R-free | 0.25500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.366 |
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] | 43.510 | 43.510 | 2.670 |
High resolution limit [Å] | 2.600 | 11.630 | 2.600 |
Rmerge | 0.268 | 0.105 | 1.509 |
Rmeas | 0.288 | 0.114 | 1.621 |
Total number of observations | 192154 | ||
Number of reflections | 25709 | 325 | 1866 |
<I/σ(I)> | 6.59 | 13.38 | 1.55 |
Completeness [%] | 100.0 | 97.6 | 100 |
Redundancy | 7.474 | 6.345 | 7.551 |
CC(1/2) | 0.983 | 0.990 | 0.404 |
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 |