9D1P

Lucilia cuprina alpha esterase 7 directed evolution round 5

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	2017-08-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	57.952, 91.835, 105.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.010 - 1.500
R-factor	0.1589
Rwork	0.158
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.948
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]	49.010	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.131	2.308
Rmeas	0.137	2.399
Rpim	0.038	0.650
Total number of observations	1192327	58472
Number of reflections	90286	4412
<I/σ(I)>	10.9	1.3
Completeness [%]	99.8
Redundancy	13.2	13.3
CC(1/2)	0.999	0.537

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)