5BWV

X-RAY CRYSTAL STRUCTURE AT 1.86A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-15
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	69.570, 105.936, 108.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.860
R-factor	0.1616
Rwork	0.160
R-free	0.21110
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.356
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.084	0.042	0.581
Total number of observations	262587
Number of reflections	64028
<I/σ(I)>	10.6
Completeness [%]	94.4	96.9	92.5
Redundancy	4.1	4.3	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	MDL Morpheus screen condition B2 + 10mM DTT.