2FTN

E. coli thymidylate synthase Y94F mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	I 21 3
Unit cell lengths	131.171, 131.171, 131.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.200 - 1.600
R-factor	0.18312
Rwork	0.182
R-free	0.20359
Structure solution method	Started with coordinates from isomorphous structure IAJM
RMSD bond length	0.014
RMSD bond angle	1.518
Data scaling software	d*TREK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	11.200	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.076	0.370
Number of reflections	48479
<I/σ(I)>	18.9	3.1
Completeness [%]	99.0	100
Redundancy	10	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2.5 M ammonium sulfate, 20 mM KH2PO4, 4 mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K