6LRM
Crystal structure of PDE4D catalytic domain in complex with arctigenin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.879, 80.448, 163.733 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.420 - 1.450 |
| R-factor | 0.1823 |
| Rwork | 0.181 |
| R-free | 0.20170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6imd |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.313 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.480 |
| High resolution limit [Å] | 1.450 | 3.940 | 1.450 |
| Rmerge | 0.044 | 0.031 | 0.679 |
| Rmeas | 0.046 | 0.032 | 0.708 |
| Rpim | 0.013 | 0.009 | 0.198 |
| Total number of observations | 1788558 | ||
| Number of reflections | 135892 | 7225 | 6670 |
| <I/σ(I)> | 16.9 | ||
| Completeness [%] | 99.9 | 99.7 | 99.8 |
| Redundancy | 13.2 | 12.2 | 12.7 |
| CC(1/2) | 0.999 | 0.932 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.1 M HEPES, pH 7.0, 0.2 M MgCl2, 10% isopropanol, 30% EG, 18% PEG3350 |
