8D38

Structure of a purine nucleoside phosphorylase from Geobacillus stearothermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	110
Detector technology	PIXEL
Collection date	2021-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	P 43 21 2
Unit cell lengths	102.963, 102.963, 167.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.050 - 1.720
R-factor	0.1977
Rwork	0.196
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ac7
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.220	49.220	1.750
High resolution limit [Å]	1.720	9.420	1.720
Rmerge	0.155	0.054	9.142
Rmeas	0.157	0.054	9.227
Rpim	0.021	0.008	1.244
Total number of observations	5180774	31568	256581
Number of reflections	96171	711	4713
<I/σ(I)>	18.5	77.3	0.5
Completeness [%]	100.0	99.5	99.9
Redundancy	53.9	44.4	54.4
CC(1/2)	1.000	1.000	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Magnesium chloride hexahydrate; Calcium chloride dihydrate; Tris (base); BICINE pH 8.5; PEG 500* MME, PEG 20000