8E9C

Crystal structure of E. coli aspartate aminotransferase mutant AIFS in the ligand-free form at 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 63
Unit cell lengths	141.630, 141.630, 80.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.540 - 2.180
R-factor	0.1925
Rwork	0.189
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x28
RMSD bond length	0.002
RMSD bond angle	0.535
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.540	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.126	3.553
Rmeas		3.600
Rpim		0.575
Number of reflections	48326	2387
<I/σ(I)>	8.3	1.2
Completeness [%]	100.0	100
Redundancy	20	38.6
CC(1/2)	0.997	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium sulfate, HEPES, PEG-400, maleate