5TZC
Crystal Structure of human PDE2a in complex with (5S)-1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-31 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9761 |
Spacegroup name | P 1 |
Unit cell lengths | 55.850, 73.437, 91.322 |
Unit cell angles | 109.60, 90.90, 91.24 |
Refinement procedure
Resolution | 46.810 - 2.360 |
R-factor | 0.2025 |
Rwork | 0.201 |
R-free | 0.24010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.476 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.430 |
High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
Rmerge | 0.105 | 0.039 | 0.397 |
Rmeas | 0.144 | ||
Rpim | 0.098 | ||
Total number of observations | 116391 | ||
Number of reflections | 55551 | ||
<I/σ(I)> | 6.1 | ||
Completeness [%] | 98.5 | 99.5 | 97.6 |
Redundancy | 2.1 | 2.1 | 2.1 |
CC(1/2) | 0.997 | 0.767 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 293 | 17-19% PEG3350, 0.2M MgCl2, 0.1M Tris, pH 8.4 |