6VWF

Structure of ALDH9A1 complexed with NAD+ in space group C222

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-09-25
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	C 2 2 2
Unit cell lengths	158.148, 163.466, 84.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 2.640
R-factor	0.2207
Rwork	0.218
R-free	0.27290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a4s
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.130	2.770
High resolution limit [Å]	2.640	2.640
Rmerge	0.151	1.070
Rmeas	0.163	1.156
Rpim	0.061	0.434
Total number of observations	229337	30035
Number of reflections	32497	4262
<I/σ(I)>	11.6	1.7
Completeness [%]	100.0	100
Redundancy	7.1	7
CC(1/2)	0.996	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	281	0.1 M succinic acid pH 7.0, 15% (w/v) PEG 3350