9AZO

Crystal structure of CHMS Dehydrogenase PmdC from Comamonas testosteroni bound to cofactor NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-02-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	79.151, 157.864, 95.011
Unit cell angles	90.00, 114.45, 90.00

Refinement procedure

Resolution	29.440 - 2.340
R-factor	0.2403
Rwork	0.239
R-free	0.27690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.512
Phasing software	PHENIX (1.20)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.440	2.400
High resolution limit [Å]	2.340	2.340
Rmerge	0.198	0.748
Rmeas	0.273
Number of reflections	89100	9129
<I/σ(I)>	2.9	0.88
Completeness [%]	97.7	79.5
Redundancy	1.7	1.7
CC(1/2)	0.948	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294.2	0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, 25% PEG3350
1	VAPOR DIFFUSION, SITTING DROP	5.5	294.2	0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, 25% PEG3350