7E13

Caprylic acid targets a serine hydroxymethyltransferase to kill horseweed

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 41 21 2
Unit cell lengths	121.868, 121.868, 306.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.120 - 2.860
R-factor	0.215
Rwork	0.212
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6smn
RMSD bond length	0.007
RMSD bond angle	1.382
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.120	2.960
High resolution limit [Å]	2.860	2.860
Rmerge	0.193	0.193
Rpim		0.040
Number of reflections	53245	53245
<I/σ(I)>	17.9
Completeness [%]	98.0
Redundancy	17.9
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG 3350 , succinic acid