5I5X

X-RAY CRYSTAL STRUCTURE AT 1.65A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIAZOLE COMPOUND AND PMP COFACTOR.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	69.369, 105.300, 107.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.650
R-factor	0.1815
Rwork	0.179
R-free	0.22160
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	In-house structure
RMSD bond length	0.008
RMSD bond angle	1.358
Data reduction software	MOSFLM (7.0.6)
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.232	58.232	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.081	0.053	0.522
Number of reflections	94698
<I/σ(I)>	11.7	9.9	1.4
Completeness [%]	99.8	99.6	99.5
Redundancy	5	4.9	5

Crystallization Conditions

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