6XJJ

Structure of non-heme iron enzyme TropC: Radical tropolone biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0332
Spacegroup name	P 31 2 1
Unit cell lengths	111.014, 111.014, 89.889
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.070 - 2.700
R-factor	0.2122
Rwork	0.210
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c3q
RMSD bond length	0.005
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.070	2.873
High resolution limit [Å]	2.700	2.700
Rmerge	0.070	1.073
Rmeas	0.085	0.035
Rpim	0.034	0.720
Number of reflections	17040	2288
<I/σ(I)>	14.4	1.7
Completeness [%]	95.4	97.7
Redundancy	5.9	6
CC(1/2)	0.990	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	0.2 M Magnesium acetate, 20% PEG 8000, 0.01 M Yttrium (III) chloride hexahydrate