8HI5

Crystal structure of the NADP+ and MSA bound C terminal domain of bi-functional malonyl-CoA reductase from Roseiflexus castenholzii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	P 65 2 2
Unit cell lengths	83.670, 83.670, 375.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.580 - 2.300
R-factor	0.2129
Rwork	0.211
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hi4
RMSD bond length	0.009
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.580	2.382
High resolution limit [Å]	2.300	2.300
Number of reflections	35934	3517
<I/σ(I)>	22.39
Completeness [%]	99.9
Redundancy	37.4
CC(1/2)	0.999	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1.6 M sodium formate, and 0.1 M Bis-Tris propane pH 7.0