9D1L

Lucilia cuprina alpha esterase 7 directed evolution round 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	57.963, 92.141, 104.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.100
R-factor	0.1616
Rwork	0.161
R-free	0.17290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.954
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.450	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.087	2.410
Rmeas	0.090	2.506
Rpim	0.024	0.679
Total number of observations	2962157	136341
Number of reflections	221476	10326
<I/σ(I)>	13.8	1.2
Completeness [%]	97.5
Redundancy	13.4	13.2
CC(1/2)	0.999	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	8-13% (w/v) polyethylene glycol (PEG) 3350, 200 mM BisTris pH 6.5, 6% methyl-2,4-pentanediol (MPD)