2ONB

Human Thymidylate Synthase at low salt conditions with PDPA bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2004-03-20
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 31 2 1
Unit cell lengths	95.690, 95.690, 82.503
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.440 - 2.700
Rwork	0.216
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ypv
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.109	0.073	0.334
Number of reflections	12337
<I/σ(I)>	8.6
Completeness [%]	100.0	99.8	100
Redundancy	18.2	16.7	17.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	30 mM ammonium sulfate, 30 mM 40% PEG 4K, 0.1 M Tris pH 8.5, 20 mM 2-ME, VAPOR DIFFUSION, HANGING DROP, temperature 290K