6PF5

Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	85.155, 85.134, 175.744
Unit cell angles	90.00, 89.93, 90.00

Refinement procedure

Resolution	42.577 - 2.390
R-factor	0.2271
Rwork	0.226
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzw
RMSD bond length	0.002
RMSD bond angle	0.575
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.530
High resolution limit [Å]	2.390	2.390
Number of reflections	49247	7465
<I/σ(I)>	13.25	1.98
Completeness [%]	98.7	93.2
Redundancy	3.6	3.5
CC(1/2)	0.998	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295.15	Well solution 16 % PEG monomethyl ether 5000, 0.1 M Bis-Tris Drop ratio 1:1 enzyme mix/ well solution