5SE1
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(cc1NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O)C)C(=O)N(C)C, micromolar IC50=0.031527
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 | 2009-03-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | I 2 3 |
Unit cell lengths | 140.505, 140.505, 140.505 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.430 - 2.300 |
R-factor | 0.1868 |
Rwork | 0.184 |
R-free | 0.22920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.444 |
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] | 44.430 | 44.430 | 2.360 |
High resolution limit [Å] | 2.300 | 10.280 | 2.300 |
Rmerge | 0.075 | 0.015 | 1.156 |
Rmeas | 0.083 | 0.017 | 1.311 |
Total number of observations | 109775 | ||
Number of reflections | 20558 | 258 | 1427 |
<I/σ(I)> | 15.66 | 61.98 | 1.21 |
Completeness [%] | 99.5 | 97 | 95.5 |
Redundancy | 5.34 | 4.946 | 4.339 |
CC(1/2) | 0.999 | 1.000 | 0.490 |
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 |