5SIT
Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
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 | 2009-08-07 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.161, 135.161, 234.715 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.050 - 1.990 |
R-factor | 0.1976 |
Rwork | 0.196 |
R-free | 0.22630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.325 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.020 | 39.050 | 2.040 |
High resolution limit [Å] | 1.990 | 8.900 | 1.990 |
Rmerge | 0.064 | 0.022 | 0.895 |
Rmeas | 0.074 | 0.026 | 1.050 |
Total number of observations | 413280 | ||
Number of reflections | 108904 | 1095 | 8055 |
<I/σ(I)> | 13.03 | 39.57 | 1.52 |
Completeness [%] | 99.3 | 88.4 | 99.4 |
Redundancy | 3.795 | 3.465 | 3.668 |
CC(1/2) | 0.999 | 0.999 | 0.502 |
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 |