7MJC

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	101.350, 101.350, 186.692
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.680
R-factor	0.201
Rwork	0.198
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n80
RMSD bond length	0.009
RMSD bond angle	1.351
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.350	2.820
High resolution limit [Å]	2.670	2.670
Rmerge	0.124	0.853
Rmeas	0.148
Rpim	0.079	0.560
Number of reflections	30654	4515
<I/σ(I)>	6	1.3
Completeness [%]	96.5	98.4
Redundancy	3.1	3.2
CC(1/2)	0.992	0.545

Crystallization Conditions

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