8EKG
MHETase variant Thr159Val, Met192Tyr, Tyr252Phe, Tyr503Trp
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 |
Unit cell lengths | 63.967, 120.514, 126.290 |
Unit cell angles | 90.44, 95.15, 90.20 |
Refinement procedure
Resolution | 43.870 - 2.650 |
R-factor | 0.1867 |
Rwork | 0.184 |
R-free | 0.24080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qz4 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.870 | 43.870 | 2.700 |
High resolution limit [Å] | 2.650 | 14.510 | 2.650 |
Rmerge | 0.112 | 0.018 | 0.836 |
Rmeas | 0.158 | 0.026 | 1.182 |
Rpim | 0.112 | 0.018 | 0.835 |
Total number of observations | 191573 | 1121 | 9673 |
Number of reflections | 104762 | 611 | 5197 |
<I/σ(I)> | 4.5 | 13 | 1 |
Completeness [%] | 96.0 | 90.4 | 96.6 |
Redundancy | 1.8 | 1.8 | 1.9 |
CC(1/2) | 0.986 | 0.998 | 0.354 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 291 | 20% PEG 6000, 0.2 M MgCl2, 0.1 M HEPES pH 7.3 |