6ECD

Vlm2 thioesterase domain with genetically encoded 2,3-diaminopropionic acid bound with a tetradepsipeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	.9792
Spacegroup name	P 4 3 2
Unit cell lengths	152.298, 152.298, 152.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	107.690 - 1.900
R-factor	0.1895
Rwork	0.188
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ecb
RMSD bond length	0.017
RMSD bond angle	1.401
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]	107.690	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.123
Rmeas	0.124
Rpim	0.020
Number of reflections	48063	3071
<I/σ(I)>	23.3
Completeness [%]	100.0
Redundancy	37.2
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	1.65 M DL-malic acid, pH 8.0, 25 mM HEPES, pH 8.0, 100 mM sodium chloride, 0.2 mM TCEP