8PQQ

Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 E88Q Mutant bound to Clofarabine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	298
Detector technology	PIXEL
Collection date	2021-05-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 63
Unit cell lengths	136.100, 136.100, 87.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.933 - 2.230
R-factor	0.1748
Rwork	0.173
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.978
Data scaling software	xia2 (3.8.dev0)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.760	2.200
High resolution limit [Å]	2.160	2.160
Rmerge	0.240	3.741
Rmeas	0.246	3.832
Number of reflections	49420	2448
<I/σ(I)>	7.8	0.4
Completeness [%]	100.0	99.51
Redundancy	20.9
CC(1/2)	0.885	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	20% w/v PEG 6000; 0.1 M Tris pH 8; 0.2 M Magnesium chloride hexhydrate