7NTR

CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SUBSTRATE MIMIC 3-PHENYLPROPIONATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	66.844, 103.795, 110.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 2.230
R-factor	0.1735
Rwork	0.170
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2abj
RMSD bond length	0.014
RMSD bond angle	1.683
Data reduction software	XDS (MARCH 30, 2013)
Data scaling software	XSCALE (July 4, 2012)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.500	2.340
High resolution limit [Å]	2.210	2.210
Rmeas	0.144	0.910
Number of reflections	39094	5999
<I/σ(I)>	9.86	1.89
Completeness [%]	99.3	96.1
Redundancy	5.1	5.1
CC(1/2)	0.996	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	PROTEIN AT 17 MG/ML IN 10 MILLIMOLAR TRIS-HCL PH 8.0, 100 MILLIMOLAR NACL, 3 MILLIMOLAR DTT. PREINCUBATED OVER NIGHT WITH 10 MILLIMOLAR 3-PHENYL-PROPIONATE AND 3 MILLIMOLAR DTT. DROPS MADE FROM 1 MICROLITER PROTEIN AND 1 MICROLITER RESERVOIR (225 MILLIMOLAR MGCL2, 16-20 % (W/V) PEG 3350. CRYO: RESERVOIR SOLUTION COMPLEMENTED WITH 20 % (V/V) GLYCEROL