6SE3

Crystal Structure of Ancestral Flavin-containing monooxygenase (FMO) 3-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-15
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.98
Spacegroup name	P 31 2 1
Unit cell lengths	156.089, 156.089, 370.605
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.300 - 2.800
R-factor	0.219
Rwork	0.217
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nmw
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.300	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.235	2.876
Number of reflections	129389	6372
<I/σ(I)>	14.3	1.3
Completeness [%]	100.0
Redundancy	20.3
CC(1/2)	0.998	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	PEG 4000, Sodium Acetate