9VVB

High temperature (353K) crystal structure of 5'-Deoxy-5'-methylthioadenosine phosphorylase from Aeropyrum pernix with substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	353
Detector technology	PIXEL
Collection date	2025-06-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	H 3 2
Unit cell lengths	79.076, 79.076, 233.748
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.450 - 1.830
Rwork	0.140
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wta
RMSD bond length	0.010
RMSD bond angle	1.805
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.450	44.450	1.870
High resolution limit [Å]	1.830	8.970	1.830
Rmerge	0.145	0.068	1.066
Rmeas	0.161	0.076	1.190
Rpim	0.069	0.034	0.525
Number of reflections	25314	251	1551
<I/σ(I)>	10.7	21.2	2.9
Completeness [%]	100.0	98.4	100
Redundancy	10.1	7.8	9.8
CC(1/2)	0.997	0.995	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	5.4	293.2	The mixture of protein solution and agarose, methylcellulose was filled into a glass capillary, and the capillary was immersed in the reservoir solution for crystallization. The composition of the reservoir solution was as follows. 15%(v/v) PEG 200, 0.1M phosphate citrate pH5.4, 5 mM MTA