7Z4X

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

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	2017-03-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 32 2 1
Unit cell lengths	94.512, 94.512, 111.253
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.410 - 2.050
R-factor	0.1762
Rwork	0.174
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	robetta_prediction
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.260	47.260	2.100
High resolution limit [Å]	2.050	8.930	2.050
Rmerge	0.125	0.035	2.191
Rmeas	0.131	0.037	2.299
Rpim	0.039	0.012	0.691
Total number of observations	401701	4644	29493
Number of reflections	36562	518	2727
<I/σ(I)>	13.7	50	1.4
Completeness [%]	99.7	99.5	96.9
Redundancy	11	9	10.8
CC(1/2)	0.999	0.999	0.700

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 FAD