8HI6

Crystal structure of the NADP+ and MSA bound N 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	98.190, 98.190, 333.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.910 - 2.000
R-factor	0.1939
Rwork	0.193
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hi4
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]	44.910	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	65288	2754
<I/σ(I)>	19.95
Completeness [%]	99.9
Redundancy	38
CC(1/2)	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1 M sodium malonate pH 5.0, 0.1 M sodium acetate trihydrate pH 4.5, and 3% PEG 20,000