9RUS

Structure of WRN in complex with ATPgS and Compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92
Spacegroup name	P 41 21 2
Unit cell lengths	91.173, 91.173, 242.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.320 - 2.193
R-factor	0.2686
Rwork	0.267
R-free	0.29780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	autoPROC (1.0.5 20230222)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.324	2.434
High resolution limit [Å]	2.193	2.193
Rmerge	0.124	2.118
Rmeas	0.126	2.159
Rpim	0.025	0.419
Number of reflections	37217	1861
<I/σ(I)>	17.92	1.8
Completeness [%]	94.9	74.6
Redundancy	26.68	26.1
CC(1/2)	0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	0.1 mM MMT pH 7.2, 25 %w/v PEG 1500