7B4I

Thermostable omega transaminase PjTA-R6 variant W58G engineered for asymmetric synthesis of enantiopure bulky amines

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	DIAMOND
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 43
Unit cell lengths	97.784, 97.784, 119.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	98.000 - 1.700
Rwork	0.173
R-free	0.19100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.397
Data reduction software	Aimless (0.7.4)
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]	98.000	98.000	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.038	0.026	0.458
Rmeas	0.046	0.032	0.563
Rpim	0.027	0.018	0.325
Number of reflections	123358	123358	6058
<I/σ(I)>	17.4
Completeness [%]	99.9
Redundancy	5.5	5.5	5.5
CC(1/2)	0.999	0.998	0.863

Crystallization Conditions

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