3EHI

Crystal Structure of Human Thymidyalte Synthase M190K with Loop 181-197 stabilized in the inactive conformation

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	2006-12-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.003
Spacegroup name	P 31 2 1
Unit cell lengths	96.053, 96.053, 80.064
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.590 - 2.000
R-factor	0.2
Rwork	0.198
R-free	0.23800
Starting model (for MR)	2ypv
RMSD bond length	0.021
RMSD bond angle	1.915
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.047	0.034	0.459
Number of reflections	26021
<I/σ(I)>	59.707
Completeness [%]	88.4	99.6	40.8
Redundancy	11.7	16.1	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	2.0M AS, 0.1M Tris pH 8.5, 20mM BME, VAPOR DIFFUSION, HANGING DROP, temperature 291K