5I5W

X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIARYL 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	CCD
Collection date	2010-08-30
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	68.990, 105.700, 107.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.1785
Rwork	0.175
R-free	0.24990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house structure
RMSD bond length	0.009
RMSD bond angle	1.469
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]	75.404	105.700	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.112	0.044	0.537
Number of reflections	30622
<I/σ(I)>	11	11.8	1.4
Completeness [%]	97.8	97.8	96.1
Redundancy	4.9	4.3	4.6

Crystallization Conditions

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