5V2T

Ethylene forming enzyme in complex with manganese and tartrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	I 2 2 2
Unit cell lengths	79.832, 97.785, 97.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.991 - 1.227
R-factor	0.1395
Rwork	0.139
R-free	0.15250
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.928
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1-2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.991	48.990	1.250
High resolution limit [Å]	1.227	6.720	1.227
Rmerge	0.079	0.058	0.972
Rmeas	0.083	0.062	1.048
Rpim	0.025	0.020	0.384
Number of reflections	222554
<I/σ(I)>	20.3
Completeness [%]	99.7	92.6	95.6
Redundancy	11.1	8.3	7.1
CC(1/2)	0.999	0.997	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	1 ul 59 mg/ml EFE (1.2 mM manganese chloride, 25 mM HEPES pH 8.0, 1 mM TCEP, + 0.720 mM 2-oxoglutarate, + 0.720 mM L-arginine) was mixed with 1 ul reservoir solution. The sitting drop reservoir of 200 ul contained 1000 mM Potassium sodium tartrate, 100 mM MES/ Sodium hydroxide pH 6.0. The crystal was soaked for about a minute in 25% glycerol, 75% reservoir solution before freezing it.