6F0C

Cytochrome P450 TxtC employs substrate conformational switching for sequential aliphatic and aromatic thaxtomin hydroxylation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9790
Spacegroup name	C 1 2 1
Unit cell lengths	117.400, 84.500, 84.400
Unit cell angles	90.00, 133.16, 90.00

Refinement procedure

Resolution	42.860 - 1.700
R-factor	0.16261
Rwork	0.162
R-free	0.18708
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z36
RMSD bond length	0.014
RMSD bond angle	1.724
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BALBES
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.036	0.460
Rmeas	0.040	0.560
Number of reflections	65551	4583
<I/σ(I)>	15.2	2
Completeness [%]	99.2	99.2
Redundancy	2.89	2.29
CC(1/2)	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	10% PEG 8000, 20% Ethylene Glycol, 0.03 M divalent cations, 0.1 M MOPS/HEPES