7RAD

Crystal Structure Analysis of ALDH1B1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 32 2 1
Unit cell lengths	101.127, 101.127, 185.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.580 - 2.300
R-factor	0.2005
Rwork	0.197
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n80
RMSD bond length	0.009
RMSD bond angle	1.587
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.579	46.380	2.420
High resolution limit [Å]	2.300	7.270	2.311
Rmerge		0.117	1.089
Rmeas	0.172	0.126	1.166
Rpim	0.060	0.044	0.409
Number of reflections	48771	1698	7013
<I/σ(I)>	7.2	4.5	0.7
Completeness [%]	99.9	99.6	100
Redundancy	8.1	8.1	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	PEG 4000, Glycerol, ethyleneglycol, bicine/tris