4IWN

Crystal structure of a putative methyltransferase CmoA in complex with a novel SAM derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	77.120, 91.380, 70.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.890 - 1.730
R-factor	0.1975
Rwork	0.196
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1im8
RMSD bond length	0.014
RMSD bond angle	1.700
Data scaling software	SCALA (3.3.16)
Phasing software	MrBUMP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.890	55.890	1.780
High resolution limit [Å]	1.730	7.740	1.730
Rmerge		0.021	0.648
Total number of observations		2891	19274
Number of reflections	52750
<I/σ(I)>	15.1	25.3	1.2
Completeness [%]	99.9	97.2	100
Redundancy	5	4.4	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	Morpheus crystallization screen (Molecular Dimensions) condition E8: 0.3 M diethylene glycol, 0.3 M triethylene glycol, 0.3 M tetraethylene glycol, 0.3 M pentaethylene glycol, 0.1 M MOPS/HEPES sodium, pH 7.5, 12.5% w/v PEG1000, 12.5% w/v PEG3350, 12.5% w/v MPD, VAPOR DIFFUSION, SITTING DROP, temperature 294K