7GQU

Crystal Structure of Werner helicase fragment 517-945 in covalent complex with N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	46.255, 83.802, 119.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.140 - 1.540
R-factor	0.1809
Rwork	0.179
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.640	43.140	1.580
High resolution limit [Å]	1.540	6.890	1.540
Rmerge	0.045	0.026	2.506
Rmeas	0.049	0.028	2.703
Total number of observations	466266
Number of reflections	69059	885	4923
<I/σ(I)>	14.65	50.39	0.62
Completeness [%]	99.2	99	97.1
Redundancy	6.752	6.121	7.048
CC(1/2)	0.999	0.999	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	5 mg/mL protein in 20mM TRIS/HCl pH7.5, 350mM NaCl, 0.25mM TCEP, 2.5% glycerol mixed 40nL with 180nL reservoir consisting of 20 %v/v Ethylene glycol, 11 %w/v PEG8000, 0.08M MES/NaOH pH6.2, 0.08M imidazole