8AUG
XenA Y183F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-26 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.03319 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 84.070, 157.630, 57.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.370 - 1.350 |
R-factor | 0.1571 |
Rwork | 0.157 |
R-free | 0.17300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3n19 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.857 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.370 | 1.400 |
High resolution limit [Å] | 1.350 | 1.351 |
Number of reflections | 317934 | 15877 |
<I/σ(I)> | 11.08 | |
Completeness [%] | 99.0 | |
Redundancy | 3.5 | |
CC(1/2) | 0.998 | 0.661 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293.15 | 100 mM (Tris (base); BICINE) pH 8.5; 30 mM Magnesium chloride hexahydrate; 30 mM Calcium chloride dihydrate; 12,5% v/v MPD; 12,5% PEG 1000; 12,5% w/v PEG 3350 |