7B4J

Thermostable omega transaminase PjTA-R6 variant W58M/F86L/R417L engineered for asymmetric synthesis of enantiopure bulky amines

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-18
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 43
Unit cell lengths	97.822, 97.822, 118.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.800 - 1.900
R-factor	0.1792
Rwork	0.178
R-free	0.20760
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.458
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.800	50.750	1.930
High resolution limit [Å]	1.900	10.230	1.900
Rmerge	0.054	0.017	0.737
Rmeas	0.060	0.019	0.826
Rpim	0.027	0.009	0.368
Total number of observations		2833	22028
Number of reflections	87797	598	4459
<I/σ(I)>	15.1	59.8	1.8
Completeness [%]	100.0	99.4	100
Redundancy	4.9	4.7	4.9
CC(1/2)	0.999	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	Drop were prepared by mixing 1ul of protein solution (~10 mg/ml in 20 mM HEPES pH 7.5, 100 mM NaCl, and 20 uM PLP buffer ) with 1ul of reservoir solution. The reservoir contained 0.7-1M Succinic acid pH 7.6. Crystals formed after 48h.