7OC4

Alpha-humulene synthase AsR6 from Sarocladium schorii in complex with thiolodiphosphate and a cyclized reaction product.

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	2020-03-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	73.911, 64.256, 86.508
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	51.230 - 2.030
R-factor	0.1565
Rwork	0.156
R-free	0.18750
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]	72.500	72.500	2.140
High resolution limit [Å]	2.030	6.410	2.030
Rmerge	0.131	0.046	0.761
Rmeas	0.142	0.050	0.823
Rpim	0.054	0.020	0.312
Total number of observations	344665	10440	50959
Number of reflections	51626	1707	7454
<I/σ(I)>	9.6	26.8	2.5
Completeness [%]	99.7	99.6	99.4
Redundancy	6.7	6.1	6.8
CC(1/2)	0.997	0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	15.25 % (v/v) ethanol, 88 mM Mg acetate, 23 % (w/v) PEG 2000 MME, 4 % PEG 200, 100 mM MES pH 6.4, 3 mM farnesyl thiopyrophosphate, Cryo: 10 % (v/v) (R,R)-2,3-butanediol