8GS1

Crystal structure of AziU2-U3 complex from Streptomyces sahachiroi NRRL2485

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 61 2 2
Unit cell lengths	242.930, 242.930, 135.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.260 - 2.700
R-factor	0.1886
Rwork	0.187
R-free	0.21850
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	AutoSol
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	19.920	2.770
High resolution limit [Å]	2.700	12.370	2.700
Rmerge	0.309	0.043	2.713
Rmeas	0.317	0.044	2.787
Rpim	0.070	0.010	0.635
Total number of observations		10600	84999
Number of reflections	122616	588	4478
<I/σ(I)>	11.1	49.6	1.2
Completeness [%]	99.7	76.4	99.7
Redundancy	19.8	18	19
CC(1/2)	0.995	1.000	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Sodium formate, PEG 3350