6BOJ
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-10-24 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.780, 81.890, 116.790 |
Unit cell angles | 90.00, 110.41, 90.00 |
Refinement procedure
Resolution | 45.500 - 1.700 |
R-factor | 0.162 |
Rwork | 0.161 |
R-free | 0.18600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.408 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.085 | 0.499 |
Number of reflections | 154546 | 11253 |
<I/σ(I)> | 11.85 | 3 |
Completeness [%] | 97.3 | 95.8 |
Redundancy | 5.2 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 5.0mg/ml of PDE4D-UCR2 (CID7620) + 0.5mM BPN5004 against 8.75% w/v PEG1,000, 6.25% w/v PEG3,350, 6.25% w/v MPD, 0.015M NPS (sodium nitrate, disodium hydrogen phosphate, ammonium sulfate), 0.05M MOPS/HEPES-Na pH 7.5, 20% v/v ethanol, 0.05M Phosphate-citrate pH 4.2 |