5SIV
Crystal Structure of human phosphodiesterase 10 in complex with N-(thiophen-2-ylmethyl)quinoxaline-6-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 | 2009-09-09 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 134.665, 134.665, 233.615 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.270 - 2.200 |
R-factor | 0.1989 |
Rwork | 0.196 |
R-free | 0.25560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.463 |
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] | 41.270 | 41.270 | 2.260 |
High resolution limit [Å] | 2.200 | 9.840 | 2.200 |
Rmerge | 0.094 | 0.042 | 0.330 |
Rmeas | 0.117 | 0.052 | 0.420 |
Total number of observations | 220922 | ||
Number of reflections | 78676 | 876 | 5010 |
<I/σ(I)> | 7.52 | 20.77 | 3.02 |
Completeness [%] | 98.2 | 95.8 | 85.4 |
Redundancy | 2.808 | 2.817 | 2.303 |
CC(1/2) | 0.995 | 0.994 | 0.599 |
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 |