7X32

Crystal structure of E. coli NfsB in complex with berberine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-22
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9788
Spacegroup name	P 1
Unit cell lengths	57.466, 77.941, 116.128
Unit cell angles	74.05, 79.44, 74.26

Refinement procedure

Resolution	54.928 - 1.829
R-factor	0.2064
Rwork	0.205
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1icu
RMSD bond length	0.015
RMSD bond angle	1.593
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	1.930
High resolution limit [Å]	1.829	1.829
Rmerge	0.050	0.353
Rmeas	0.071	0.499
Rpim	0.050	0.353
Number of reflections	151398	22921
<I/σ(I)>	12.2	2.5
Completeness [%]	92.5	95.8
Redundancy	3.5	3.6
CC(1/2)	0.998	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	2% v/v Tacsimate, 0.1 M Sodium acetate trihydrate, 20% w/v Polyethylene glycol 3,350