9D1T

Lucilia cuprina alpha esterase 7 directed evolution round 9

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	58.147, 92.905, 105.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.450 - 1.450
R-factor	0.1664
Rwork	0.165
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.878
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]	46.450	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.133	2.244
Rmeas	0.138	2.331
Rpim	0.038	0.627
Total number of observations	1356583	68212
Number of reflections	101479	5010
<I/σ(I)>	11.1	1.3
Completeness [%]	100.0
Redundancy	13.4	13.6
CC(1/2)	0.998	0.584

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)