5SKK
Crystal Structure of human phosphodiesterase 10 in complex with N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-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 | PIXEL |
Collection date | 2011-02-18 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.136, 135.136, 235.033 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.620 - 2.150 |
R-factor | 0.1928 |
Rwork | 0.190 |
R-free | 0.24210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.649 |
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] | 43.620 | 43.620 | 2.210 |
High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
Rmerge | 0.094 | 0.024 | 1.414 |
Rmeas | 0.116 | 0.027 | 1.573 |
Total number of observations | 445654 | ||
Number of reflections | 85158 | 960 | 6474 |
<I/σ(I)> | 9.14 | 48.5 | 1.13 |
Completeness [%] | 97.8 | 99.1 | 99.9 |
Redundancy | 4.75 | 5.027 | 5.237 |
CC(1/2) | 0.998 | 0.999 | 0.428 |
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 |