9VSS

High temperature (363K) crystal structure of 5'-Deoxy-5'-methylthioadenosine phosphorylase from Aeropyrum pernix after 30 minutes reaction 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]	363
Detector technology	PIXEL
Collection date	2025-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	H 3 2
Unit cell lengths	78.997, 78.997, 232.969
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.350 - 1.790
Rwork	0.149
R-free	0.17590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wta
RMSD bond length	0.010
RMSD bond angle	1.852
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]	44.350	44.350	1.830
High resolution limit [Å]	1.790	8.950	1.790
Rmerge	0.224	0.127	1.220
Rmeas	0.252	0.145	1.368
Rpim	0.112	0.068	0.614
Number of reflections	26844	255	1563
<I/σ(I)>	12.4	25.1	3.2
Completeness [%]	99.9	99.3	100
Redundancy	9.6	6.7	9.5
CC(1/2)	0.985	0.984	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	5.4	293.2	The mixture of protein solution and agarose, methylcellurose 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 pH 5.4, 5mM MTA