3N3Y

Crystal structure of Thymidylate Synthase X (ThyX) from Helicobacter pylori with FAD and dUMP at 2.31A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	65.525, 79.956, 96.405
Unit cell angles	90.00, 103.14, 90.00

Refinement procedure

Resolution	37.687 - 2.307
R-factor	0.176
Rwork	0.174
R-free	0.22300
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.111
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.307	2.307
Rmerge	0.063	0.318
Number of reflections	42568
<I/σ(I)>	14.3
Completeness [%]	99.6	98.4
Redundancy	3.7	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2M Sodium chloride, 0.1M MES pH 6.0, 20%(w/v) PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2M Sodium chloride, 0.1M MES pH 6.0, 20%(w/v) PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2M Sodium chloride, 0.1M MES pH 6.0, 20%(w/v) PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 293K