6K7R

Crystal structure of thymidylate synthase from shrimp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	119.870, 84.470, 55.230
Unit cell angles	90.00, 93.31, 90.00

Refinement procedure

Resolution	22.550 - 1.540
R-factor	0.166
Rwork	0.165
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k7q
RMSD bond length	0.010
RMSD bond angle	1.030
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]	43.794	1.545
High resolution limit [Å]	1.540	1.540
Rmeas	0.066	0.972
Rpim	0.024	0.345
Number of reflections	78034	6134
<I/σ(I)>	16.1	2
Completeness [%]	96.2	94.1
Redundancy	7.7
CC(1/2)	0.998	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The drop contained 1ul protein sample (10 mg/ml protein + 5 mM dUMP incubated for 4 h at 4 degrees) and 1 ul reservoir solution (25% (w/v) PEG 3350, 200 mM Li2SO4, 100 mM Bis-Tris, pH 6.2)