5SH6
Crystal Structure of human phosphodiesterase 10 in complex with 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
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 | 2011-05-07 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.064, 135.064, 233.963 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.440 - 1.980 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.21740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.716 |
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] | 43.440 | 43.440 | 2.030 |
High resolution limit [Å] | 1.980 | 8.850 | 1.980 |
Rmerge | 0.071 | 0.020 | 1.182 |
Rmeas | 0.081 | 0.023 | 1.316 |
Total number of observations | 573839 | ||
Number of reflections | 110802 | 1238 | 8214 |
<I/σ(I)> | 11.94 | 53.41 | 1.35 |
Completeness [%] | 100.0 | 99.2 | 99.9 |
Redundancy | 5.2 | 5.327 | 5.162 |
CC(1/2) | 0.999 | 0.999 | 0.529 |
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 |