6K7Q

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	P 1
Unit cell lengths	103.270, 103.458, 125.768
Unit cell angles	77.40, 84.81, 61.43

Refinement procedure

Resolution	89.030 - 2.270
R-factor	0.219
Rwork	0.218
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.010
RMSD bond angle	1.100
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]	122.723	2.277
High resolution limit [Å]	2.269	2.269
Rmeas	0.076	0.391
Rpim	0.054	0.276
Number of reflections	200394	1671
<I/σ(I)>	9.3	2.8
Completeness [%]	97.1	80.1
Redundancy	2	2
CC(1/2)	0.990	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1 ul protein solution (20 mg/ml in 10 mM HEPES, 150 mM NaCl, 1 mM DTT, pH 7.5) and 1 ul reservoir solution containing 18% (w/v) PEG 3350, 200 mM (NH4)2SO4, 100 mM HEPES, pH 7.5