5SJJ
Crystal Structure of human phosphodiesterase 10 in complex with 4-N-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
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 | 2008-01-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999800 |
Spacegroup name | H 3 |
Unit cell lengths | 136.490, 136.490, 236.140 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.850 - 2.100 |
R-factor | 0.1768 |
Rwork | 0.174 |
R-free | 0.23960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.014 |
RMSD bond angle | 2.020 |
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] | 43.860 | 43.850 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.068 | 0.016 | 0.997 |
Rmeas | 0.085 | 0.019 | 1.239 |
Total number of observations | 275537 | ||
Number of reflections | 95351 | 1059 | 6966 |
<I/σ(I)> | 11.95 | 49.4 | 1.09 |
Completeness [%] | 99.6 | 97.6 | 99.7 |
Redundancy | 2.89 | 2.901 | 2.872 |
CC(1/2) | 0.998 | 0.999 | 0.402 |
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 |