7Z97

Crystal structure of the F191M variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with 6-bromoindole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-21
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97933
Spacegroup name	P 32 2 1
Unit cell lengths	95.863, 95.863, 111.522
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.020 - 1.460
R-factor	0.172
Rwork	0.170
R-free	0.20760
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]	83.020	83.020	1.490
High resolution limit [Å]	1.460	8.010	1.460
Rmerge	0.048	0.044	1.679
Rmeas	0.051	0.049	2.161
Rpim	0.018	0.021	1.335
Total number of observations	726615	3797	5517
Number of reflections	99972	686	2835
<I/σ(I)>	12.8	39.6	0.3
Completeness [%]	97.6	96.9	56.1
Redundancy	7.3	5.5	1.9
CC(1/2)	0.999	0.995	0.415

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