6ZE3

FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment (4-methoxycarbonylphenyl)methylazanium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	109.683, 115.585, 46.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.261 - 2.220
R-factor	0.1798
Rwork	0.178
R-free	0.25488
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ze2
RMSD bond length	0.010
RMSD bond angle	1.738
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.261	2.290
High resolution limit [Å]	2.220	2.220
Rmerge	0.167	1.147
Rmeas	0.180	1.230
Rpim	0.066	0.441
Number of reflections	30083	2690
<I/σ(I)>	8.3	1.8
Completeness [%]	99.9	100
Redundancy	7.3	7.7
CC(1/2)	0.996	0.646

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, protein concentration 8 mg/ml