7Z94

Crystal structure of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with indole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 32 2 1
Unit cell lengths	93.938, 93.938, 110.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.680 - 1.740
R-factor	0.1628
Rwork	0.162
R-free	0.18830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7z4x
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.970	46.970	1.770
High resolution limit [Å]	1.740	9.030	1.740
Rmerge	0.093	0.022	3.310
Rmeas	0.096	0.023	3.421
Rpim	0.024	0.006	0.861
Total number of observations	907355	6701	49048
Number of reflections	58636	488	3170
<I/σ(I)>	18.3	83.4	0.9
Completeness [%]	99.9	99.6	98.2
Redundancy	15.5	13.7	15.5
CC(1/2)	1.000	1.000	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	A solution of 13.6 mg/mL protein was supplemented with 6.2 mM FAD, 18.4 mM indole and 6.2 % (v/v) DMSO and mixed in a 1:1 ratio with 100 mM Tris/HCl (pH 8.5) and 2 M ammonium sulfate. Crystals were cryo-protected by swiping them through 50 mM Tris/HCl (pH 8.5), 2.3 M ammonium sulfate, 12 % (v/v) ethylene glycol, 3 mM FAD and 10 mM indole.