5T57

Crystal Structure of a Semialdehyde dehydrogenase NAD-binding Protein from Cupriavidus necator in Complex with Calcium and NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	P 21 21 2
Unit cell lengths	87.903, 71.140, 47.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.956 - 1.650
R-factor	0.1742
Rwork	0.173
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c24
RMSD bond length	0.021
RMSD bond angle	1.956
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.956	19.956	1.730
High resolution limit [Å]	1.646	5.200	1.650
Rmerge		0.033	0.919
Number of reflections	36952
<I/σ(I)>	8.7	18.8	0.8
Completeness [%]	99.9	96.2	100
Redundancy	6.9	6.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M CaCl2, 20 (w/v) PEB-3350, 5 mM Mg, 5 mM NAD+