6OJV

Crystal structure of human thymidylate synthase delta(7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic 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	2018-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	154.950, 103.033, 109.211
Unit cell angles	90.00, 128.92, 90.00

Refinement procedure

Resolution	48.556 - 2.593
R-factor	0.2417
Rwork	0.240
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzw
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.590	2.590
Number of reflections	41155	6486
<I/σ(I)>	12.75	1.44
Completeness [%]	98.7	97.1
Redundancy	6.6	6.4
CC(1/2)	0.996	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295.15	Well solution 5% PEG 8000, 40% MPD, and 0.1M Na cacodylate Drop ratio 1:1 Enzyme mix/well solution