5KOK

Pavine N-methyltransferase in complex with Tetrahydropapaverine and S-adenosylhomocysteine pH 7.25

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	2015-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	53.776, 71.637, 95.226
Unit cell angles	90.00, 99.21, 90.00

Refinement procedure

Resolution	39.297 - 1.792
R-factor	0.1652
Rwork	0.163
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kn4
RMSD bond length	0.007
RMSD bond angle	0.885
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]	39.297	1.818
High resolution limit [Å]	1.792	1.792
Rmerge	0.169	0.169
Number of reflections	65359
<I/σ(I)>	24.7	7.57
Completeness [%]	97.4	92
Redundancy	4.5	4.4
CC(1/2)	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	210 g/L polyethylene glycol 3350, 100 mM sodium HEPES pH 7.25, 75 mM potassium chloride, 120 g/L glycerol