6ECE

Vlm2 thioesterase domain with genetically encoded 2,3-diaminopropionic acid bound with a dodecadepsipeptide, space group H3

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	2018-02-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	.9794
Spacegroup name	H 3
Unit cell lengths	77.571, 77.571, 235.151
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	64.590 - 2.000
R-factor	0.2109
Rwork	0.209
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ecb
RMSD bond length	0.003
RMSD bond angle	0.527
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]	64.590	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.079
Rmeas	0.088
Rpim	0.053
Number of reflections	35685	2682
<I/σ(I)>	9.8
Completeness [%]	100.0
Redundancy	5
CC(1/2)	0.998	0.382

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	1.3 M DL-malic acid, pH 8.1, 25 mM HEPES, pH 8.0, 100 mM sodium chloride, 0.2 mM TCEP