6ECF

Vlm2 thioesterase domain with genetically encoded 2,3-diaminopropionic acid bound with a dodecadepsipeptide, space group P1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	.9794
Spacegroup name	P 1
Unit cell lengths	76.996, 77.129, 90.329
Unit cell angles	91.77, 114.89, 117.94

Refinement procedure

Resolution	78.550 - 2.500
R-factor	0.1995
Rwork	0.197
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ecb
RMSD bond length	0.002
RMSD bond angle	0.558
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.550	2.580
High resolution limit [Å]	2.500	2.500
Rmerge	0.071
Rmeas	0.100
Rpim	0.071
Number of reflections	53945	5422
<I/σ(I)>	4.1
Completeness [%]	97.6
Redundancy	1.7
CC(1/2)	0.985	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	1.4 M DL-malic acid, 25 mM HEPES, pH 8.0, 100 mM sodium chloride, 0.2 mM TCEP