7OC5

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	2020-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03320
Spacegroup name	C 1 2 1
Unit cell lengths	121.574, 55.704, 112.045
Unit cell angles	90.00, 96.58, 90.00

Refinement procedure

Resolution	60.390 - 2.010
R-factor	0.1644
Rwork	0.163
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SAD-phased structure from deposition D_1292115439
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	111.310	111.310	2.120
High resolution limit [Å]	2.010	6.360	2.010
Rmerge	0.174	0.055	1.008
Rmeas	0.189	0.060	1.091
Rpim	0.073	0.024	0.413
Total number of observations	329856	9911	49393
Number of reflections	49853	1658	7221
<I/σ(I)>	9.6	22.1	2.7
Completeness [%]	99.9	99.6	99.9
Redundancy	6.6	6	6.8
CC(1/2)	0.996	0.997	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	7.75 % (v/v) 2-propanol, 125 mM MgCl2, 25 % (w/v) PPEG 4000, 100 mM MES pH 6.4, 3 mM farnesyl pyrophosphate, Cryo: (R,R)-2,3-butanediol