6D97

Structure of aldehyde dehydrogenase 12 (ALDH12) from Zea mays

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	2016-11-03
Detector	RDI CMOS_8M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	160.642, 123.737, 103.707
Unit cell angles	90.00, 105.62, 90.00

Refinement procedure

Resolution	46.680 - 2.200
R-factor	0.1668
Rwork	0.165
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpy
RMSD bond length	0.003
RMSD bond angle	0.676
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	BALBES
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.870	61.870	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.092	0.028	1.007
Rmeas	0.109	0.034	1.241
Rpim	0.057	0.018	0.712
Total number of observations		2159	12672
Number of reflections	98196	618	4545
<I/σ(I)>	11.6	37.8	1.1
Completeness [%]	99.3	95.9	93.4
Redundancy	3.5	3.5	2.8
CC(1/2)	0.996	0.998	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	50% v/v of a precipitant mixture containing 25% v/v 2-methyl-2,4-pentanediol, 25% w/v polyethylene glycol 1000, and 25% w/v polyethylene glycol 3350; and 0.1 M Tris/bicine pH 8.5