5BWX

X-RAY CRYSTAL STRUCTURE AT 1.70A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 4-CHLORO-2-FLUORO SUBSTITUTED 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	IMAGE PLATE
Collection date	2011-05-25
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	69.460, 106.680, 107.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.703
R-factor	0.1994
Rwork	0.197
R-free	0.23840
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.415
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.934	37.934	1.790
High resolution limit [Å]	1.703	5.360	1.700
Rmerge		0.028	0.412
Rmeas	0.056
Rpim	0.021	0.014	0.188
Total number of observations	604267	19606	74869
Number of reflections	88042
<I/σ(I)>	17.9	39	3.7
Completeness [%]	98.4	96.3	90.5
Redundancy	6.9	6.7	6.4

Crystallization Conditions

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