5KOC

Pavine N-methyltransferase in complex with S-adenosylmethionine pH 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	54.572, 72.005, 96.247
Unit cell angles	90.00, 98.97, 90.00

Refinement procedure

Resolution	38.777 - 2.293
R-factor	0.1892
Rwork	0.186
R-free	0.24790
RMSD bond length	0.011
RMSD bond angle	1.156
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.800	2.350
High resolution limit [Å]	2.290	2.290
Rmerge	0.087	0.819
Number of reflections	32206
<I/σ(I)>	12.2	1.8
Completeness [%]	97.0	84.6
Redundancy	3.8	3.6
CC(1/2)	0.998	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	340 g/L pentaerythritol ethoxylate (15/4 EO/OH), 50 mM Bis-tris-Cl pH 7.0, 30 mM ammonium sulfate, 160 g/L glycerol