9RUR

Structure of WRN in complex with ATPgS and covalent ligand Compound 4d

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	89.980, 89.980, 241.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.310 - 2.296
R-factor	0.2519
Rwork	0.250
R-free	0.28060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.950
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.311	2.543
High resolution limit [Å]	2.296	2.296
Rmerge	0.167	2.140
Rmeas	0.170	2.217
Rpim	0.033	0.579
Number of reflections	32627	1631
<I/σ(I)>	15.55	1.7
Completeness [%]	72.0	100
Redundancy	26.76	26.9
CC(1/2)	0.999	0.805

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 and 20 %v/v EG