7ZCA

Crystal structure of the F191M/F201A variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with benzyl phenyl sulfoxide

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	2019-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.79687
Spacegroup name	P 32 2 1
Unit cell lengths	93.589, 93.589, 111.152
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.840 - 1.680
R-factor	0.1563
Rwork	0.155
R-free	0.17440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7z4x
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.790	46.790	1.710
High resolution limit [Å]	1.680	9.030	1.680
Rmerge	0.053	0.032	1.678
Rmeas	0.055	0.033	2.050
Rpim	0.013	0.007	1.150
Total number of observations	884857	9033	1964
Number of reflections	58636	487	771
<I/σ(I)>	27.6	87.7	0.5
Completeness [%]	90.3	99.6	23.5
Redundancy	15.1	18.5	2.5
CC(1/2)	1.000	0.999	0.209

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 6-bromoindole, cryo: 15 % (v/v) ethylene glycol