4RSR

ArsM arsenic(III) S-adenosylmethionine methyltransferase with trivalent phenyl arsencial derivative-Roxarsone

Replaces:  4KU9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	85.156, 46.406, 100.255
Unit cell angles	90.00, 114.07, 90.00

Refinement procedure

Resolution	39.700 - 2.250
R-factor	0.17586
Rwork	0.173
R-free	0.22375
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fs8
RMSD bond length	0.017
RMSD bond angle	2.011
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.044	0.248
Number of reflections	16680
<I/σ(I)>	39.9	6.2
Completeness [%]	96.8	88
Redundancy	7.2	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	18% polyethylene glycol3000, 0.2 M calcium acetate and 0.1 M Tris-HCl pH 7.0, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K