9EMX

Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 Double Mutant Y7F A9S bound to Cordycepin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	298
Detector technology	PIXEL
Collection date	2023-07-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9700
Spacegroup name	P 32
Unit cell lengths	97.380, 97.380, 66.456
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.170 - 1.770
R-factor	0.187
Rwork	0.186
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.892
Data reduction software	xia2 (3.14.0)
Data scaling software	DIALS (3.14.1-1-ge7f638df6-release)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.330	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.181	1.052
Rmeas	0.191	1.153
Rpim	0.059	0.459
Number of reflections	68981	3232
<I/σ(I)>	5.9	0.2
Completeness [%]	99.6	92.21
Redundancy	9.8	5.8
CC(1/2)	0.991	0.158

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1 M Bis-Tris Propane, pH 8.33, 21.429% PEG Smear High, 0.05 M MgCl2