5BWR

X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP.

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	2010-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.972
Spacegroup name	P 21 21 21
Unit cell lengths	69.165, 106.214, 107.454
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.1758
Rwork	0.173
R-free	0.23450
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.462
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.076	0.036	0.512
Total number of observations	221215
Number of reflections	40832
<I/σ(I)>	11.1		3.4
Completeness [%]	99.6	97.9	100
Redundancy	5.4	5.1	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	MDL Morpheus screen condition B2 supplemented with 10mM DTT