5JR3

Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with SAH and 4-methylumbelliferone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	122.160, 111.098, 116.225
Unit cell angles	90.00, 120.02, 90.00

Refinement procedure

Resolution	48.632 - 1.840
R-factor	0.1598
Rwork	0.160
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eeh
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.635	48.635	1.960
High resolution limit [Å]	1.840	5.510	1.840
Rmerge	0.066	0.048	0.346
Number of reflections	225303
<I/σ(I)>	8.92	18.64	2.61
Completeness [%]	98.8	96.6	98.4
Redundancy	2.06
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.26M (NH4)SO4, 0.1M Tris pH 8.0, 0.2M Li2SO4