7MJD

Crystal Structure Analysis of ALDH1B1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 32 2 1
Unit cell lengths	102.040, 102.040, 186.037
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.370 - 2.120
R-factor	0.1825
Rwork	0.180
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n80
RMSD bond length	0.011
RMSD bond angle	1.535
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.369	37.207	2.230
High resolution limit [Å]	2.120	6.700	2.120
Rmerge		0.046	0.793
Rmeas	0.088	0.050	0.859
Rpim	0.034	0.020	0.327
Total number of observations	431121	13562	63927
Number of reflections	64238	2200	9264
<I/σ(I)>	11.4	27.8	2.3
Completeness [%]	99.9	98.7	100
Redundancy	6.7	6.2	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	PEG 4000, glycerol, tris-bicine, ethyleneglycols