4OA5

X-ray crystal structure of an O-methyltransferase from Anaplasma phagocytophilum bound to SAH solved by iodide SAD phasing

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-16
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	192.360, 72.270, 130.840
Unit cell angles	90.00, 124.94, 90.00

Refinement procedure

Resolution	47.828 - 2.300
R-factor	0.19641
Rwork	0.195
R-free	0.23101
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.458
Data scaling software	XSCALE
Phasing software	RESOLVE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.750	2.360
High resolution limit [Å]	2.300	2.660	2.300
Rmerge	0.072	0.129	0.301
Number of reflections	127137
<I/σ(I)>	16.88	11.63	5.6
Completeness [%]	98.8	99.6	97.7
Redundancy	3.72	3.79	3.56

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.4 uL protein @ 13.8 mg/ml + 0.4 uL Wizard 3/4 well G6 - 0.2 M sodium malonate dibasic 0.1 M BIS-TRIS propane pH 8.50, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K