6C8R

Loganic acid O-methyltransferase complexed with SAH and loganic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	80
Detector technology	CCD
Collection date	2016-08-07
Detector	RAYONIX MX300HE
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	58.440, 116.233, 136.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.339 - 1.951
R-factor	0.1774
Rwork	0.175
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m6e
RMSD bond length	0.008
RMSD bond angle	1.073
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.200	1.957
High resolution limit [Å]	1.950	1.951
Rmerge	0.109
Number of reflections	68324	4887
<I/σ(I)>	15.5
Completeness [%]	99.6
Redundancy	7.4
CC(1/2)		0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282.15	18% PEG 6000, 0.1 M MES-pH 7.0, 0.2 M NaCl