5EEH

Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with SAH and 2-chloro-4-nitrophenol

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	123.347, 110.678, 116.869
Unit cell angles	90.00, 120.24, 90.00

Refinement procedure

Resolution	48.500 - 1.820
R-factor	0.1549
Rwork	0.154
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eeg
RMSD bond length	0.007
RMSD bond angle	1.118
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX ((phenix.refine: 1.9_1692))
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.500		1.820
High resolution limit [Å]	1.820	4.800	1.710
Rmerge	0.075	0.039	0.463
Rmeas	0.080	0.050	0.610
Total number of observations	695966
Number of reflections	235152	12643	43352
<I/σ(I)>	10.53	22.86	1.49
Completeness [%]	98.6	96.7	82.1
Redundancy	2.46

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.26M (NH4)SO4, 0.1M Tris pH 8.0, 0.2M Li2SO4