4TVI

X-ray crystal structure of an aminotransferase from Brucella abortus bound to the co-factor PLP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-30
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	93.990, 127.320, 47.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.088 - 2.100
R-factor	0.1621
Rwork	0.160
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jxu
RMSD bond length	0.004
RMSD bond angle	0.881
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1702))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.095	0.021	0.371
Rmeas	0.105	0.024	0.414
Total number of observations	198080
Number of reflections	33664	438	2370
<I/σ(I)>	16.59	63.09	4.68
Completeness [%]	98.3	96.5	94.8
Redundancy	5.88		5.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	289	MCSG1 A2 - 0.1 M CHES pH 9.50, 30% PEG3000