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