9S1B

WRN helicase in complex with covalent inhibitor GSK_WRN3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	P 21 21 21
Unit cell lengths	68.850, 71.938, 121.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.910 - 2.218
R-factor	0.2484
Rwork	0.246
R-free	0.29390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS (Jun 30, 2024)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.910	2.820	2.745
High resolution limit [Å]	2.218	2.745	2.218
Rmerge	0.189	0.794	0.693
Rmeas	0.198	0.854	0.768
Rpim	0.058	0.306	0.317
Number of reflections	16012	800	801
<I/σ(I)>	11.28	1.16	1.3
Completeness [%]	82.7	64.7	17.2
Redundancy	11.46	7.39	5.53
CC(1/2)	0.998	0.480	0.427

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	0.3M trisodium citrate tetrahydrate, 0.1M sodium citrate, pH 4.25 and 10% PEG 3350