5HS3

Human thymidylate synthase complexed with dUMP and 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	108.202, 108.202, 313.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.106 - 3.103
R-factor	0.1843
Rwork	0.180
R-free	0.26840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hvy
RMSD bond length	0.014
RMSD bond angle	1.096
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	3.100
Number of reflections	34749
<I/σ(I)>	15.56
Completeness [%]	99.9
Redundancy	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M sodium cacodylate, 15% PEG 4000