5BWW

X-RAY CRYSTAL STRUCTURE AT 1.82A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRROLIDINE AMIDE 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	2011-07-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	69.290, 106.590, 106.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.820
R-factor	0.2224
Rwork	0.220
R-free	0.26080
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.428
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.316	39.316	1.920
High resolution limit [Å]	1.820	5.760	1.820
Rmerge		0.030	0.455
Rmeas	0.062
Rpim	0.023	0.013	0.186
Total number of observations	494827	15234	68806
Number of reflections	71091
<I/σ(I)>	15.1	29.1	3.5
Completeness [%]	99.3	94.2	99.8
Redundancy	7	6.6	6.7

Crystallization Conditions

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