6ZE6

FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-nitrocatechol

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	2019-01-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	93.565, 109.746, 116.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.063 - 1.260
R-factor	0.1144
Rwork	0.113
R-free	0.14714
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ze2
RMSD bond length	0.014
RMSD bond angle	1.839
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.063	1.280
High resolution limit [Å]	1.260	1.260
Rmerge	0.060	0.978
Rmeas	0.065	1.076
Rpim	0.024	0.439
Number of reflections	314691	14281
<I/σ(I)>	16.5	1.7
Completeness [%]	98.3	91
Redundancy	7.4	5.7
CC(1/2)	1.000	0.660

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