7Z99

Crystal structure of F191M variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with methyl phenyl sulfoxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	2.101424
Spacegroup name	P 32 2 1
Unit cell lengths	93.468, 93.468, 110.316
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.580 - 1.920
R-factor	0.1605
Rwork	0.159
R-free	0.19170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7z4x
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.730	46.730	1.960
High resolution limit [Å]	1.920	9.000	1.920
Rmerge	0.078	0.046	1.009
Rmeas	0.081	0.047	1.153
Rpim	0.019	0.011	0.529
Total number of observations	645788	7377	2120
Number of reflections	38322	484	587
<I/σ(I)>	23.4	54.7	1.1
Completeness [%]	88.9	99.5	21.1
Redundancy	16.9	15.2	3.6
CC(1/2)	0.999	0.999	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	100 mM Na-acetate pH 5, 1400 mM Na-malonate, 1 mM DTT, 3 mM FAD, 1 mM racemic methyl phenyl sulfoxide, cryo: 15 % (v/v) ethylene glycol