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 |