7TUR

Joint X-ray/neutron structure of aspastate aminotransferase (AAT) in complex with pyridoxamine 5'-phosphate (PMP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-11-15
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	55.710, 125.030, 130.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 2.220
Rwork	0.237
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.300	2.320	1.760
High resolution limit [Å]	1.700	2.200	1.700
Rmerge	0.039	0.308	0.370
Number of reflections	96556	4048	9507
<I/σ(I)>	18.3	4.4	3.3
Completeness [%]	95.3	61.6	96.5
Redundancy	3	4.3	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	277	40 mM NaOAc (pH 5.4), 2 mM PLP, 9% polyethylene glycol (PEG) 6000, and 10% glycerol. The crystal soaked with 50 mM Tris-HCl (pH 7.5), 5% PEG 6000, 5% glycerol, and 300 mM L-cysteinesulfinate in D2O for 24 h
1	BATCH MODE	7.5	277	40 mM NaOAc (pH 5.4), 2 mM PLP, 9% polyethylene glycol (PEG) 6000, and 10% glycerol. The crystal soaked with 50 mM Tris-HCl (pH 7.5), 5% PEG 6000, 5% glycerol, and 300 mM L-cysteinesulfinate in D2O for 24 h