5C91
NEDD4 HECT with covalently bound indole-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-10 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 175.200, 38.730, 60.360 |
| Unit cell angles | 90.00, 93.13, 90.00 |
Refinement procedure
| Resolution | 31.860 - 2.440 |
| R-factor | 0.2501 |
| Rwork | 0.248 |
| R-free | 0.29770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xbf |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.036 |
| Data reduction software | xia2 |
| Data scaling software | xia2 (0.3.6.3) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.200 | 32.200 | 2.500 |
| High resolution limit [Å] | 2.440 | 10.910 | 2.440 |
| Rmerge | 0.091 | 0.018 | 0.602 |
| Rpim | 0.071 | 0.014 | 0.472 |
| Total number of observations | 47656 | 566 | 3418 |
| Number of reflections | 15105 | ||
| <I/σ(I)> | 11.2 | 48.4 | 2 |
| Completeness [%] | 98.2 | 93.7 | 98.7 |
| Redundancy | 3.2 | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, 35 mM calcium chloride, 5 mM TCEP, 6% PEG400 |
