6ZE5
FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.996, 117.013, 109.904 |
Unit cell angles | 90.00, 90.69, 90.00 |
Refinement procedure
Resolution | 43.400 - 1.820 |
R-factor | 0.1664 |
Rwork | 0.167 |
R-free | 0.20490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ze2 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.127 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP (11.6.04) |
Refinement software | PHENIX (1.18.1_3865) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.400 | 1.850 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.079 | 0.752 |
Rmeas | 0.094 | 0.888 |
Rpim | 0.051 | 0.469 |
Number of reflections | 105562 | 5247 |
<I/σ(I)> | 9.6 | 0.673 |
Completeness [%] | 99.4 | 99.7 |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 0.997 | 0.673 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293.15 | 17 % (w/v) PEG MME 5000, 0.1 M sodium acetate, pH 5.5, 0.16 M magnesium formate, 20 mM MgCl2, protein concentration 8 mg/ml |