7XIF

Crystal structure of the aminopropyltransferase, SpeE from hyperthermophilic crenarchaeon, Pyrobaculum calidifontis in complex with 5'-methylthioadenosine (MTA) alone or together with spermidine or thermospermine

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	2018-07-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	P 31
Unit cell lengths	166.159, 166.159, 149.586
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.110 - 2.140
R-factor	0.16176
Rwork	0.160
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3anx
RMSD bond length	0.011
RMSD bond angle	1.597
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.970	2.180
High resolution limit [Å]	2.140	2.140
Number of reflections	254276	12626
<I/σ(I)>	15.2
Completeness [%]	99.8
Redundancy	4.4
CC(1/2)	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Ammonium sulfate, Sodium citrate, PEG 4000