5EEG

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

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	2014-10-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	60.562, 104.180, 62.986
Unit cell angles	90.00, 105.20, 90.00

Refinement procedure

Resolution	29.854 - 2.255
R-factor	0.1995
Rwork	0.197
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tw2
RMSD bond length	0.008
RMSD bond angle	0.959
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((phenix.refine: 1.9_1692))
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.290
High resolution limit [Å]	2.250	6.090	2.250
Rmerge	0.134	0.085	0.346
Rmeas	0.153	0.098	0.397
Rpim	0.072	0.047	0.191
Total number of observations	153712
Number of reflections	35379
<I/σ(I)>	4.1
Completeness [%]	99.6	99.7	99.7
Redundancy	4.3	4.3	4.2
CC(1/2)		0.989	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100 mM magnesium formate dihydrate and 15% (w/v) PEG 3,350