4PSG

Crystal Structure of C.elegans Thymidylate Synthase in complex with an inhibitor N(4)OHdCMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Nova high-flux-micro-focus sealed tube
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-23
Wavelength(s)	1.54056
Spacegroup name	P 1 21 1
Unit cell lengths	59.412, 95.893, 82.179
Unit cell angles	90.00, 103.81, 90.00

Refinement procedure

Resolution	25.110 - 2.800
R-factor	0.2333
Rwork	0.231
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.607
Data reduction software	CrysalisPro
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.804	25.107	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.120	0.710
Total number of observations		4873	27997
Number of reflections	22154
<I/σ(I)>	8.1	5.4	1.1
Completeness [%]	99.8	94.8	100
Redundancy	8.7	7	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.1M MES, 0.2M MgAcetate, 15% PEG 8000. Crystals soaked with 36mM inhibitor solution for 80min, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K