5SFJ
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1ncccc1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.0118605
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-04-30 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 134.771, 134.771, 235.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.650 - 2.410 |
R-factor | 0.1886 |
Rwork | 0.186 |
R-free | 0.24480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.613 |
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] | 43.650 | 43.650 | 2.470 |
High resolution limit [Å] | 2.410 | 10.780 | 2.410 |
Rmerge | 0.143 | 0.034 | 1.610 |
Rmeas | 0.159 | 0.037 | 1.781 |
Total number of observations | 326058 | ||
Number of reflections | 61498 | 683 | 4525 |
<I/σ(I)> | 9.06 | 39.23 | 1.03 |
Completeness [%] | 99.9 | 98.7 | 99.9 |
Redundancy | 5.302 | 5.287 | 5.442 |
CC(1/2) | 0.996 | 0.998 | 0.385 |
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 |