6YPI
Structure of the engineered metallo-Diels-Alderase DA7 W16G,K58Q,L77R,T78R
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 | 2017-10-07 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 62.237, 35.015, 43.229 |
| Unit cell angles | 90.00, 109.81, 90.00 |
Refinement procedure
| Resolution | 40.669 - 1.479 |
| R-factor | 0.208 |
| Rwork | 0.207 |
| R-free | 0.22960 |
| Structure solution method | SAD |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AutoSol |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.670 | 1.510 |
| High resolution limit [Å] | 1.479 | 1.480 |
| Rmerge | 0.025 | 0.722 |
| Number of reflections | 14704 | 717 |
| <I/σ(I)> | 12.1 | 0.9 |
| Completeness [%] | 99.5 | |
| Redundancy | 3.3 | |
| CC(1/2) | 1.000 | 0.610 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100 mM HEPES pH 7.5, 2 M (NH4)2SO4, 2% (w/v) polyethylene glycol 400, and 100 mM NDSB-256 |
