5I5Y

X-RAY CRYSTAL STRUCTURE AT 1.81A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH AN ARYL ACETATE 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	2011-05-16
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	58.920, 109.920, 59.918
Unit cell angles	90.00, 96.98, 90.00

Refinement procedure

Resolution	20.000 - 1.810
R-factor	0.1517
Rwork	0.150
R-free	0.18970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house structure
RMSD bond length	0.007
RMSD bond angle	1.373
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.840
High resolution limit [Å]	1.810	4.912	1.810
Rmerge	0.069	0.043	0.210
Number of reflections	67880
<I/σ(I)>	10.9
Completeness [%]	98.6	92.4	97.5
Redundancy	3.5	3.3	3.4

Crystallization Conditions

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