8CJG
AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 7-bromo-L-tryptophan
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.88560 |
Spacegroup name | P 43 |
Unit cell lengths | 122.326, 122.326, 87.163 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.340 - 2.300 |
R-factor | 0.1547 |
Rwork | 0.153 |
R-free | 0.19030 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.529 |
Data reduction software | XDS (BUILT=20220110) |
Data scaling software | XDS (BUILT=20220110) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.440 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmeas | 0.248 | 1.206 |
Number of reflections | 112302 | 18128 |
<I/σ(I)> | 7.97 | 1.64 |
Completeness [%] | 100.0 | |
Redundancy | 7.09 | 6.71 |
CC(1/2) | 0.988 | 0.524 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | Condition A6, Morpheus Green Screen (Molecular Dimensions), 30 mM CaCl2, 30 mM MgCl2, 0.1 M HEPES/MOPS pH 7.5, 20 % (v/v) ethylene glycol, 10 % (w/v) PEG 8000, 6 mg/mL AetF (50 mM HEPES pH 7.0, 100 mM NaCl, 1 mM DTT), drop with 300 nL protein + 300 nL reservoir, crystals soaked with 150 nL 7-bromo-L-tryptophan solution (sat. 7-bromo-L-tryptophan, 25 % (v/v) ethylene glycol) |