5CCD

Joint X-ray/neutron structure of MTAN D198N complex with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2014-06-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	83.189, 83.189, 67.633
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.020 - 2.600
Rwork	0.201
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	CNS (nCNS 1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.630	2.280
High resolution limit [Å]	2.200	2.490	1.890
Rmerge	0.076	0.337	0.627
Number of reflections	13696
<I/σ(I)>	19.5	1.7	2.3
Completeness [%]	97.1	58.5	95.2
Redundancy	4.3	2.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG 550 MME, Magnesium Chloride Hexahydrate and HEPES pH 7
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG 550 MME, Magnesium Chloride Hexahydrate and HEPES pH 7