7XII

Crystal structure of the aminopropyltransferase, SpeE from hyperthermophilic crenarchaeon, Pyrobaculum calidifontis in complex with 5'-methylthioadenosine (MTA) & aminopropylagmatine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	P 1
Unit cell lengths	55.163, 57.173, 97.308
Unit cell angles	77.19, 78.32, 88.49

Refinement procedure

Resolution	46.510 - 2.250
R-factor	0.15023
Rwork	0.149
R-free	0.17021
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7xif
RMSD bond length	0.010
RMSD bond angle	1.684
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.470	2.320
High resolution limit [Å]	2.250	2.250
Number of reflections	53669	4661
<I/σ(I)>	13.3
Completeness [%]	99.5
Redundancy	9.9
CC(1/2)	0.995	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Sodium formate, HEPES, PEG 3350