5SIG
Crystal Structure of human phosphodiesterase 10 in complex with 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
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 | 134.988, 134.988, 235.078 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.420 - 2.030 |
R-factor | 0.1885 |
Rwork | 0.187 |
R-free | 0.22340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.326 |
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] | 43.420 | 43.420 | 2.080 |
High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
Rmerge | 0.093 | 0.040 | 1.372 |
Rmeas | 0.104 | 0.045 | 1.519 |
Total number of observations | 531659 | ||
Number of reflections | 102905 | 1136 | 7659 |
<I/σ(I)> | 10.12 | 30.3 | 1.13 |
Completeness [%] | 99.7 | 98.2 | 99.4 |
Redundancy | 5.167 | 4.85 | 5.349 |
CC(1/2) | 0.998 | 0.997 | 0.385 |
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 |