6ZUP

Psychrophilic aromatic amino acids aminotransferase from Psychrobacter sp. B6 cocrystalized with substrate analog - L-(-)-3-phenyllactic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	71.390, 60.390, 81.940
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	79.840 - 2.500
R-factor	0.2007
Rwork	0.199
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rkc
RMSD bond length	0.011
RMSD bond angle	1.436
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.840	79.840	2.640
High resolution limit [Å]	2.490	7.400	2.490
Rmerge	0.103	0.030	1.356
Rmeas	0.123	0.036	1.626
Total number of observations	79436
Number of reflections	23715	952	3723
<I/σ(I)>	8.29	33.86	0.86
Completeness [%]	98.8	98	96.2
Redundancy	3.35	3.193	3.221
CC(1/2)	0.997	0.998	0.418

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2 M MgNO3, 20% PEG 2000, HEPES pH 7.5.