5SGT
Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
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 | 2010-09-19 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.321, 135.321, 235.063 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.630 - 2.260 |
R-factor | 0.1956 |
Rwork | 0.194 |
R-free | 0.22640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.005 |
RMSD bond angle | 1.286 |
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] | 43.630 | 43.630 | 2.320 |
High resolution limit [Å] | 2.260 | 10.110 | 2.260 |
Rmerge | 0.108 | 0.041 | 1.282 |
Rmeas | 0.120 | 0.046 | 1.436 |
Total number of observations | 381178 | ||
Number of reflections | 75000 | 833 | 5488 |
<I/σ(I)> | 10.35 | 27.85 | 1.56 |
Completeness [%] | 99.8 | 98.3 | 98.8 |
Redundancy | 5.082 | 4.779 | 4.97 |
CC(1/2) | 0.996 | 0.997 | 0.412 |
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 |