4PCL

X-ray crystal structure of an O-methyltransferase from Anaplasma phagocytophilum bound to SAM and a Manganese ion.

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	2014-03-12
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 63 2 2
Unit cell lengths	123.870, 123.870, 121.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.838 - 1.850
R-factor	0.1722
Rwork	0.170
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.133
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9pre_1665))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.064	0.024	0.536
Rmeas	0.070	0.027	0.589
Total number of observations	265323
Number of reflections	46968	579	3382
<I/σ(I)>	18.36	49.88	3.5
Completeness [%]	99.3	90.6	98.9
Redundancy	5.64		5.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	400 nl of protein solution plus 400 nl of precipitant solution. Precipitant was Wizard 3/4 well A5 - 0.2 M ammonium chloride, 20% PEG3350