5CR5

X-RAY CRYSTAL STRUCTURE AT 1.61A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIPHENYL PYRROLIDINE ETHER 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	IMAGE PLATE
Collection date	2013-06-22
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	69.550, 105.590, 107.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.610
R-factor	0.1699
Rwork	0.168
R-free	0.19882
RMSD bond length	0.008
RMSD bond angle	1.360
Data reduction software	MOSFLM (7.0.9)
Data scaling software	Aimless (0.1.29)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.810	33.810	1.630
High resolution limit [Å]	1.600	8.780	1.600
Rmerge	0.058	0.027	0.791
Rpim	0.024	0.012	0.343
Total number of observations	695861	4093	22299
Number of reflections	101131
<I/σ(I)>	17.4	45.4	2.2
Completeness [%]	97.4	92.8	76
Redundancy	6.9	6.1	5.8
CC(1/2)	0.999	0.998	0.694

Crystallization Conditions

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