5I5S

X-RAY CRYSTAL STRUCTURE AT 2.06A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BENZISOXAZOLE 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	2010-08-20
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	68.852, 105.985, 107.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.060
R-factor	0.1739
Rwork	0.171
R-free	0.22640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house structure
RMSD bond length	0.009
RMSD bond angle	1.430
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	107.270	107.270	2.170
High resolution limit [Å]	2.060	6.510	2.060
Rmerge		0.020	0.483
Rmeas		0.026	0.592
Rpim		0.011	0.253
Total number of observations		7748	36871
Number of reflections	49096
<I/σ(I)>	18.8	58.1	3.5
Completeness [%]	99.7	95	100
Redundancy	5.2	4.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	MDL MORPHEUS SCREEN CONDITION B2, DTT.