6TB1

Crystal structure of thermostable omega transaminase 6-fold mutant from Pseudomonas jessenii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 43
Unit cell lengths	98.924, 98.924, 120.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.740 - 1.850
R-factor	0.1577
Rwork	0.156
R-free	0.18670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6g4b
RMSD bond length	0.007
RMSD bond angle	1.439
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	REFMAC (5.8.0257)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.790	45.740	1.880
High resolution limit [Å]	1.850	10.130	1.850
Rmerge	0.069	0.040	1.208
Rmeas	0.075	0.043	1.323
Rpim	0.030	0.018	0.534
Total number of observations		3472	29557
Number of reflections	98464	619	4860
<I/σ(I)>	13	33.8	1.5
Completeness [%]	100.0	99.1	100
Redundancy	5.9	5.6	6.1
CC(1/2)	0.999	0.997	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	Succinic acid