6ECC

Vlm2 thioesterase domain wild type structure 2

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	2017-08-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	.9794
Spacegroup name	P 4 3 2
Unit cell lengths	152.202, 152.202, 152.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.870 - 1.800
R-factor	0.1765
Rwork	0.176
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ecb
RMSD bond length	0.019
RMSD bond angle	1.476
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]	152.200	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.080
Rmeas	0.083
Rpim	0.023
Number of reflections	55855	3083
<I/σ(I)>	19
Completeness [%]	99.4
Redundancy	12.7
CC(1/2)	0.998	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	1.65 M DL-malic acid, pH 8.1, 25 mM HEPES, pH 8.0, 100 mM sodium chloride, 0.2 mM TCEP