6XA2

Structure of the tirandamycin C-bound P450 monooxygenase TamI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0334
Spacegroup name	C 1 2 1
Unit cell lengths	224.554, 57.156, 282.659
Unit cell angles	90.00, 90.89, 90.00

Refinement procedure

Resolution	48.550 - 2.640
R-factor	0.2526
Rwork	0.252
R-free	0.29880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TamI
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.550	2.734
High resolution limit [Å]	2.640	2.640
Rmerge	0.240	1.500
Rmeas	0.250	1.500
Number of reflections	106833	10575
<I/σ(I)>	10.6	1.76
Completeness [%]	99.8	99.79
Redundancy	13.3	11.7
CC(1/2)	0.997	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.6 M ammonium sulfate, 0.9 M sodium chloride, 0.1 M bis-tris pH 6.5, 2.5% ethylene glycol