7Z98

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

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	2018-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 32 2 1
Unit cell lengths	94.485, 94.485, 111.009
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.930 - 1.730
R-factor	0.186
Rwork	0.184
R-free	0.21630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7z4x
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.240	47.240	1.760
High resolution limit [Å]	1.730	8.970	1.730
Rmerge	0.085	0.037	2.190
Rmeas	0.090	0.040	2.506
Rpim	0.030	0.014	1.194
Total number of observations	514810	3660	10820
Number of reflections	59530	506	2653
<I/σ(I)>	12.4	41	0.6
Completeness [%]	98.2	99.6	80.7
Redundancy	8.6	7.2	4.1
CC(1/2)	0.999	0.999	0.258

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 methyl phenyl sulfide, cryo: 15 % (v/v) ethylene glycol