5HNE

X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE 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	2011-10-14
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	69.121, 106.478, 106.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.040
R-factor	0.1725
Rwork	0.170
R-free	0.22250
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	IN-HOUSE COORDINATES
RMSD bond length	0.009
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	REFMAC (5.6.0117)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	106.478	106.478	2.160
High resolution limit [Å]	2.045	6.470	2.045
Rmerge		0.017	0.467
Number of reflections	50259
<I/σ(I)>	24.5	30.8	1.7
Completeness [%]	99.9	99	99.8
Redundancy	6.9	5.9	6.9

Crystallization Conditions

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