6XU3

(R)-selective amine transaminase from Shinella sp.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	75.374, 82.118, 222.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.040 - 2.100
R-factor	0.1913
Rwork	0.189
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ce5
RMSD bond length	0.017
RMSD bond angle	1.641
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.14-3260)
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.040	2.174
High resolution limit [Å]	2.099	2.099
Rmerge	0.135	1.291
Rmeas	0.146
Rpim	0.055	0.562
Number of reflections	81122	7727
<I/σ(I)>	10.94	1.34
Completeness [%]	99.5	96.23
Redundancy	6.8	6.1
CC(1/2)	0.997	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	sodium nitrate, PEG 3350