5SG5
Crystal Structure of human phosphodiesterase 10 in complex with 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
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 | 2010-10-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.423, 135.423, 235.489 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.560 - 2.170 |
R-factor | 0.1873 |
Rwork | 0.185 |
R-free | 0.22850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.452 |
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] | 43.560 | 43.560 | 2.230 |
High resolution limit [Å] | 2.170 | 9.700 | 2.170 |
Rmerge | 0.086 | 0.026 | 1.476 |
Rmeas | 0.096 | 0.029 | 1.651 |
Total number of observations | 440621 | ||
Number of reflections | 84947 | 946 | 6282 |
<I/σ(I)> | 12.75 | 46.52 | 1.21 |
Completeness [%] | 99.7 | 99.1 | 99.7 |
Redundancy | 5.187 | 5.252 | 5.004 |
CC(1/2) | 0.999 | 0.999 | 0.432 |
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 |