9RTI

Structure of WRN in complex with ATPgS and covalent ligand Compound 7

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-15
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.976254
Spacegroup name	P 32 2 1
Unit cell lengths	122.018, 122.018, 104.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.850 - 2.197
R-factor	0.247
Rwork	0.246
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.970	2.384
High resolution limit [Å]	2.197	2.197
Rmerge	0.237	3.093
Rmeas	0.253	3.452
Rpim	0.089	1.522
Number of reflections	32916	1646
<I/σ(I)>	7.84	1.4
Completeness [%]	71.2	70.7
Redundancy	7.55	9.5
CC(1/2)	0.994	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	100 mM MMT pH 7.2, 25% w/v PEG 1500, 20% EG