6S97

Fragment transplantation onto a hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-12
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	87.556, 87.556, 102.125
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.778 - 1.953
R-factor	0.2931
Rwork	0.291
R-free	0.33000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.780	43.780	2.000
High resolution limit [Å]	1.950	8.950	1.950
Rmerge	0.145	0.035	1.440
Rmeas	0.149	0.036	1.476
Rpim	0.033	0.008	0.325
Total number of observations		6992	45997
Number of reflections	33369	404	2313
<I/σ(I)>	18.9	71.8	2.8
Completeness [%]	99.9	99.4	99.1
Redundancy	20	17.3	19.9
CC(1/2)	0.999	1.000	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	PEG 3350, sodium acetate, Tris