7AA2

Chaetomium thermophilum FAD-dependent oxidoreductase in complex with ABTS

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	2019-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	93.589, 109.799, 115.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.343 - 1.400
R-factor	0.1291
Rwork	0.128
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ze2
RMSD bond length	0.013
RMSD bond angle	1.751
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.343	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.058	0.925
Rmeas	0.067	1.079
Rpim	0.033	0.542
Number of reflections	223121	11468
<I/σ(I)>	9.2	1.4
Completeness [%]	95.5	99.8
Redundancy	3.7	3.8
CC(1/2)	0.999	0.589

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, 8.5 mM 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), protein concentration 8 mg/ml