5SJW
Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-5-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 | CCD |
Collection date | 2009-02-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.122, 135.122, 235.325 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.670 - 1.950 |
R-factor | 0.1742 |
Rwork | 0.172 |
R-free | 0.20710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.330 |
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] | 43.670 | 43.670 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.059 | 0.022 | 0.820 |
Rmeas | 0.069 | 0.026 | 0.966 |
Total number of observations | 448401 | ||
Number of reflections | 116264 | 1262 | 8264 |
<I/σ(I)> | 15.68 | 52.12 | 1.62 |
Completeness [%] | 99.5 | 96.7 | 95.8 |
Redundancy | 3.857 | 3.601 | 3.459 |
CC(1/2) | 0.999 | 0.999 | 0.567 |
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 |