8ZM7

Engineering omega-amine transaminase for extending substrate scope by ancestral sequence reconstruction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 65 2 2
Unit cell lengths	169.904, 169.904, 245.079
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.690 - 2.300
R-factor	0.1733
Rwork	0.172
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.460
Data scaling software	XDS (Jan 10, 2022)
Phasing software	PHASER (CCP4 PROGRAM SUITE: 2.8.3 Phaser)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.690	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.134
Number of reflections	92583	92583
<I/σ(I)>	26.3
Completeness [%]	99.9	99.87
Redundancy	49.69
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1M Tris-Hcl pH 7.5 1.5M (NH4)2SO4 10% glycerol