6OJU

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-D-glutamic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979200
Spacegroup name	P 1 21 1
Unit cell lengths	62.097, 124.853, 80.364
Unit cell angles	90.00, 92.12, 90.00

Refinement procedure

Resolution	49.287 - 2.884
R-factor	0.2149
Rwork	0.213
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzw
RMSD bond length	0.002
RMSD bond angle	0.512
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	3.060
High resolution limit [Å]	2.880	2.880
Number of reflections	27262	4185
<I/σ(I)>	4.99	2.11
Completeness [%]	98.6	94.5
Redundancy	6.8	6.7
CC(1/2)	0.984	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295.15	Well solution 0.1 M Na Acetate, 1.55 M Na formate Seed Solution (diluted 50:1) 0.2 M MgCl2, 20 % PEG 3350 Drop ratio 3:2:1 Enzyme mix/well solution/ seed solution