7MES

Structure of ALDH4A1 complexed with trans-4-Hydroxy-D-proline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	84.744, 94.105, 131.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.550 - 1.370
R-factor	0.1612
Rwork	0.161
R-free	0.17170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3v9j
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	131.640	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.048	0.614
Rmeas	0.051	0.656
Rpim	0.017	0.226
Total number of observations	1874978	71818
Number of reflections	221058	9660
<I/σ(I)>	23.7	2.8
Completeness [%]	99.4	88.6
Redundancy	8.5	7.4
CC(1/2)	1.000	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Bis Tris pH 6-7, 15-25% PEG 3350, and 0.2 M Li2SO4