6RX8

EDDS lyase variant D290M/Y320M with bound fumarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2018-11-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	F 2 2 2
Unit cell lengths	143.160, 144.230, 144.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.836 - 1.920
R-factor	0.1892
Rwork	0.188
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g3d
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14rc1_3161)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.970	23.970	1.970
High resolution limit [Å]	1.920	9.010	1.920
Rmerge	0.106	0.025	0.785
Rmeas	0.118	0.029	0.886
Rpim	0.051	0.013	0.403
Total number of observations	287231	2774	14164
Number of reflections	56145	571	3239
<I/σ(I)>	9.5	29	1.3
Completeness [%]	98.9	94.2	85.8
Redundancy	5.1	4.9	4.4
CC(1/2)	0.997	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.3 M sodium fumarate and 100 mM Bis-Tris propane, pH 6.5