5SG6
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)CCCC4, micromolar IC50=0.0040613
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 | 2011-08-15 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.001480 |
Spacegroup name | H 3 |
Unit cell lengths | 135.437, 135.437, 235.568 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.720 - 1.960 |
R-factor | 0.1798 |
Rwork | 0.178 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.012 |
RMSD bond angle | 1.746 |
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] | 43.720 | 43.720 | 2.010 |
High resolution limit [Å] | 1.960 | 8.770 | 1.960 |
Rmerge | 0.059 | 0.017 | 1.416 |
Rmeas | 0.066 | 0.019 | 1.575 |
Total number of observations | 596175 | ||
Number of reflections | 115586 | 1283 | 8617 |
<I/σ(I)> | 15.97 | 61.95 | 1.15 |
Completeness [%] | 99.9 | 99.1 | 99.9 |
Redundancy | 5.158 | 5.159 | 5.208 |
CC(1/2) | 0.999 | 1.000 | 0.503 |
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 |