5KPC

Pavine N-methyltransferase H206A mutant in complex with S-adenosylmethionine pH 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-11
Detector	RAYONIX MX300HE
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	54.220, 71.740, 96.310
Unit cell angles	90.00, 98.96, 90.00

Refinement procedure

Resolution	47.567 - 2.500
R-factor	0.2394
Rwork	0.235
R-free	0.32600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kn4
RMSD bond length	0.011
RMSD bond angle	1.263
Data reduction software	XDS (Nov. 11, 2013)
Data scaling software	XSCALE (Nov. 11, 2013)
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.567	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.129	0.820
Number of reflections	25334
<I/σ(I)>	8.77	1.88
Completeness [%]	99.6	99.9
Redundancy	3.8	3.8
CC(1/2)	0.993	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	210 g/L pentaerythritol ethoxylate (15/4 EO/OH), 50 mM Bis-tris-Cl pH 6.0, 60 mM ammonium sulfate, 140 g/L glycero