9L11

Crystal structure of flavin reductase (StnC) complexed with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	45.921, 52.860, 174.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.280 - 1.820
R-factor	0.18862
Rwork	0.188
R-free	0.20493
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.411
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.820	4.940	1.820
Rmerge	0.138	0.075	1.039
Rmeas	0.144	0.079	1.086
Rpim	0.041	0.024	0.312
Total number of observations	440322
Number of reflections	37829	2160	1761
<I/σ(I)>	4.3
Completeness [%]	97.0	100	93.7
Redundancy	11.6	11.4	11.4
CC(1/2)	0.987	0.980	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1% w/v Tryptone, 0.001M Sodium azide, 0.05M HEPES sodium pH 7.0, 20% w/v Polyethylene glycol 3,350