8PQR

Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 WT bound to DAD_Immucillin-H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	298
Detector technology	PIXEL
Collection date	2022-05-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 32
Unit cell lengths	97.280, 97.280, 65.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.882 - 1.586
R-factor	0.1714
Rwork	0.170
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.922
Data reduction software	XDS (Built 20220110)
Data scaling software	autoPROC (1.0.5)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.882	1.613
High resolution limit [Å]	1.586	1.586
Rmerge	0.121	1.235
Rmeas	0.127	2.817
Rpim	0.039	1.082
Number of reflections	94410	4705
<I/σ(I)>	8.7	0.7
Completeness [%]	100.0	99.9
Redundancy	10.1	6.5
CC(1/2)	0.998	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	28% v/v PEG Smear Broad; 0.1 M Tris pH 8.5; 0.15 M Ammonium Acetate; 0.01 M Calcium chloride dihydrate