6RCW
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-053
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.894, 110.505, 160.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 91.220 - 2.080 |
| R-factor | 0.17494 |
| Rwork | 0.172 |
| R-free | 0.22110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sl3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.653 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 160.690 | 2.080 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.065 | 0.794 |
| Rmeas | 0.070 | 0.859 |
| Rpim | 0.027 | 0.327 |
| Number of reflections | 107710 | 1074 |
| <I/σ(I)> | 16.2 | 2 |
| Completeness [%] | 99.9 | 94.8 |
| Redundancy | 6.6 | 6.8 |
| CC(1/2) | 0.990 | 0.750 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 24% PEG 3350, 30% Ethylene glycol, 0.1 M HEPES pH 7.5 |
