7MER

Structure of ALDH4A1 complexed with trans-4-Hydroxy-L-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	2020-11-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	85.056, 94.600, 132.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.010 - 1.740
R-factor	0.1652
Rwork	0.164
R-free	0.18960
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	Inner shell	Outer shell
Low resolution limit [Å]	132.590	132.590	1.770
High resolution limit [Å]	1.740	9.510	1.740
Rmerge	0.131	0.032	1.078
Rmeas	0.139	0.034	1.160
Rpim	0.048	0.012	0.418
Total number of observations	904402	5729	37591
Number of reflections	110402	774	5207
<I/σ(I)>	11.9	32.7	1.9
Completeness [%]	99.7	98.5	95.6
Redundancy	8.2	7.4	7.2
CC(1/2)	0.998	0.999	0.662

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