5SJ8
Crystal Structure of human phosphodiesterase 10 in complex with 12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7-carbonitrile
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 | 2010-06-24 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.110, 135.110, 235.005 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.610 - 2.490 |
R-factor | 0.1679 |
Rwork | 0.166 |
R-free | 0.20090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.379 |
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] | 43.610 | 43.610 | 2.550 |
High resolution limit [Å] | 2.490 | 11.140 | 2.490 |
Rmerge | 0.135 | 0.044 | 1.102 |
Rmeas | 0.151 | 0.049 | 1.224 |
Total number of observations | 289577 | ||
Number of reflections | 55991 | 619 | 4130 |
<I/σ(I)> | 8.92 | 26.75 | 1.42 |
Completeness [%] | 99.9 | 98.6 | 100 |
Redundancy | 5.172 | 5.309 | 5.309 |
CC(1/2) | 0.995 | 0.997 | 0.470 |
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 |