8CJE
AetF, a single-component flavin-dependent tryptophan halogenase, in complex with L-tryptophan
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-25 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.91840 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 87.265, 173.718, 173.961 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.300 - 1.800 |
R-factor | 0.1808 |
Rwork | 0.160 |
R-free | 0.18840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8cjd |
RMSD bond length | 0.009 |
RMSD bond angle | 0.967 |
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 | 1.910 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmeas | 0.193 | 3.095 |
Number of reflections | 244069 | 38986 |
<I/σ(I)> | 10.19 | 0.61 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 13.29 | 13.62 |
CC(1/2) | 0.998 | 0.251 |
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 250 nL L-Trp solution (37.5 mM L-Trp, 25 % (v/v) ethylene glycol) |