7OC6

Selenomethionine derivative of alpha-humulene synthase AsR6 from Sarocladium schorii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979100
Spacegroup name	C 1 2 1
Unit cell lengths	115.248, 59.117, 80.758
Unit cell angles	90.00, 131.52, 90.00

Refinement procedure

Resolution	57.490 - 2.010
R-factor	0.1661
Rwork	0.165
R-free	0.19520
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	AutoSol
Refinement software	PHENIX (1.19rc5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.490	57.490	2.120
High resolution limit [Å]	2.010	6.360	2.010
Rmerge	0.135	0.084	0.891
Rmeas	0.140	0.087	0.930
Rpim	0.039	0.024	0.262
Total number of observations	353822	10855	48765
Number of reflections	27249	911	3958
<I/σ(I)>	15.1	44.1	2.7
Completeness [%]	100.0	99.9	100
Redundancy	13	11.9	12.3
CC(1/2)	0.998	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	25 % (w/v) PEG 6000, 162 mM lithium acetate, 300 mM ammonium sulfate, 5 % (v/v) glycerol, 0.1 M BIS-TRIS, Cryo: 10 % (v/v) (R,R)-2,3-butanediol