5I5U

X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDRONAPHTHALENYL COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-04
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	69.074, 105.995, 107.462
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.404
R-factor	0.1705
Rwork	0.167
R-free	0.23350
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house structure
RMSD bond length	0.010
RMSD bond angle	1.463
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]	107.462	107.462	2.530
High resolution limit [Å]	2.404	7.600	2.404
Rmerge	0.088	0.025	0.502
Number of reflections	31398
<I/σ(I)>	14.8	21.8	1.6
Completeness [%]	99.9	97.7	100
Redundancy	5.2	4.4	5.2

Crystallization Conditions

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