5I60

X-RAY CRYSTAL STRUCTURE AT 2.12A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIARL AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	69.296, 106.629, 106.026
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.120
R-factor	0.1665
Rwork	0.164
R-free	0.22720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house structure
RMSD bond length	0.010
RMSD bond angle	1.424
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	2.160
High resolution limit [Å]	2.120	5.750	2.120
Rmerge	0.077	0.036	0.579
Number of reflections	45566
<I/σ(I)>	9.6
Completeness [%]	100.0	99.8	100
Redundancy	7.1	6.7	7.1

Crystallization Conditions

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