9H9O
Crystal structure of NEDD4 HECT domain in complex with norclomipramine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-23 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.00002 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 175.750, 38.890, 60.070 |
| Unit cell angles | 90.00, 92.85, 90.00 |
Refinement procedure
| Resolution | 60.000 - 2.120 |
| R-factor | 0.1885 |
| Rwork | 0.186 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xbf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.055 |
| Data reduction software | xia2 (0.3.8.0) |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1839) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.180 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.040 | 0.519 |
| Number of reflections | 23416 | 1725 |
| <I/σ(I)> | 17.1 | 2.3 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 3.7 | 3.7 |
| CC(1/2) | 0.999 | 0.699 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 100 mM MES pH 6.0 8-10% PEG 400 20% glycerol 1-4 mM inhibitor (0.25-1% DMSO) |
