7XYJ

Structure of WSSV thymidylate synthase in complex with dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	54.910, 132.350, 234.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	117.054 - 2.275
R-factor	0.189
Rwork	0.188
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k7r
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS (Jan 26, 2018, built on 20180409)
Data scaling software	Aimless (version 0.5.29)
Phasing software	PHASER (2.7.17)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.054	2.282
High resolution limit [Å]	2.275	2.275
Rmeas	0.073	1.210
Rpim	0.020	0.341
Number of reflections	79528	775
<I/σ(I)>	22.2	2
Completeness [%]	100.0	99
Redundancy	13.2	12.4
CC(1/2)	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The protein in complex with dUMP was crystallized in drops containing 1 ul protein solution (10 mg/ml protein + 5 mM dUMP incubated at 4 degrees for 4 h) and 1 ul reservoir solution (100 mM Bis-Tris pH 6.5, 25% (w/v) PEG 3350, 200 mM Li2SO4).