5N5S

Crystal structure of aldehyde dehydrogenase 21 (ALDH21) from Physcomitrella patens in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	89.380, 165.280, 138.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.130 - 2.300
R-factor	0.185
Rwork	0.183
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mz5
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.430
High resolution limit [Å]	2.300	2.300
Number of reflections	91956	14371
<I/σ(I)>	15.1	1
Completeness [%]	99.5	97.6
Redundancy	12.9	12.8
CC(1/2)	0.999	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	protein buffer: 20 mM Tris-HCl buffer pH 8.0, 100 mM NaCl, 1 mM NADP+; precipitant solution: 35% (w/v) PEG 2000-MME