3PA9

Mechanism of inactivation of E. coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid (S-ADFA) pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	154.135, 85.532, 79.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.150 - 1.700
R-factor	0.15012
Rwork	0.148
R-free	0.18519
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1amq
RMSD bond length	0.010
RMSD bond angle	1.269
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	77.200
High resolution limit [Å]	1.700
Number of reflections	67102
Completeness [%]	97.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	297	Ammonium Sulfate, pH 7.5, VAPOR DIFFUSION, temperature 297K