5SJC
Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2,5-dimethyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-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 | 2010-02-01 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | I 2 3 |
Unit cell lengths | 141.205, 141.205, 141.205 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.920 - 2.080 |
R-factor | 0.1772 |
Rwork | 0.176 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.239 |
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] | 49.920 | 49.920 | 2.130 |
High resolution limit [Å] | 2.080 | 9.300 | 2.080 |
Rmerge | 0.095 | 0.027 | 2.555 |
Rmeas | 0.097 | 0.028 | 2.622 |
Total number of observations | 572098 | ||
Number of reflections | 28175 | 353 | 2055 |
<I/σ(I)> | 22.55 | 82.49 | 1.33 |
Completeness [%] | 99.9 | 98.9 | 100 |
Redundancy | 20.305 | 18.363 | 19.878 |
CC(1/2) | 1.000 | 1.000 | 0.527 |
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 |