8WVR

Complex structure of the azoxy synthase VlmB and its substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-23
Detector	DECTRIS PILATUS 200K
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	88.820, 95.180, 183.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.880 - 2.050
R-factor	0.1975
Rwork	0.195
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.813
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.890	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.136
Number of reflections	98073	4806
<I/σ(I)>	12.6
Completeness [%]	100.0
Redundancy	12.9
CC(1/2)	0.998	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	289.15	12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.03 M magnesium chloride, 0.03 M calcium chloride, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.1 M MOPS/HEPES-Na pH 7.5