8OF1

Structure of ALDH5F1 from moss Physcomitrium patens in complex with NAD+ in the contracted conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97856
Spacegroup name	H 3 2
Unit cell lengths	212.505, 212.505, 186.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.820 - 1.810
R-factor	0.1733
Rwork	0.172
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.250	106.250
High resolution limit [Å]	1.810	1.810
Rmerge	0.132	1.561
Number of reflections	77952	3898
<I/σ(I)>	13.9
Completeness [%]	53.4
Redundancy	20
CC(1/2)	0.998	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	1.7M LiSO4