8E9D

Crystal structure of E. coli aspartate aminotransferase mutant AIFS bound to maleic acid 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 PILATUS 6M
Wavelength(s)	1.1158
Spacegroup name	P 63
Unit cell lengths	141.220, 141.220, 81.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.150 - 1.370
R-factor	0.1499
Rwork	0.149
R-free	0.16040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x28
RMSD bond length	0.011
RMSD bond angle	1.224
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]	61.150	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.061	1.657
Rmeas		1.707
Rpim		0.399
Number of reflections	188377	8826
<I/σ(I)>	24.9	1.7
Completeness [%]	97.7	92.2
Redundancy	19.8	17.3
CC(1/2)	1.000	0.590

Crystallization Conditions

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