9QH2

wild-type APO Purine Nucleoside Phosphorylase from Parageobacillus thermoglucosidasius

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-16
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 63
Unit cell lengths	93.662, 93.662, 94.148
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.110 - 1.700
R-factor	0.178
Rwork	0.176
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.763
Data reduction software	xia2 (3.17.0)
Data scaling software	Aimless (CCP4 8.0.012)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.110	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.130	0.638
Rmeas	0.137	0.672
Rpim	0.043	0.208
Number of reflections	51540	2734
<I/σ(I)>	13.8	4.4
Completeness [%]	100.0	100
Redundancy	20.8	21.2
CC(1/2)	0.997	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	293	0.1186 M CaCl2, 0.1 M BIS-TRIS pH 6.955, 45% MPD