1PY2

Structure of a 60 nM Small Molecule Bound to a Hot Spot on IL-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	93
Detector technology	CCD
Collection date	2003-01-24
Wavelength(s)	1.08
Spacegroup name	P 1 21 1
Unit cell lengths	59.982, 52.448, 89.469
Unit cell angles	90.00, 106.34, 90.00

Refinement procedure

Resolution	15.000 - 2.800
R-factor	0.27343
Rwork	0.271
R-free	0.31900 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.233
Data reduction software	MOSFLM
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.910
High resolution limit [Å]	2.800	2.800
Rmerge	0.108 *	0.460 *
Number of reflections	12442 *
Completeness [%]	97.4 *	98.6 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	298	0.05 M Zinc Acetate, 0.075 M Magnesium Chloride, 18% (w/v) Polyethylene Glycol 10K, 0.1M Sodium Cacodylate, pH 5.9. , VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	zinc acetate	0.05 (M)
2	1	reservoir		0.075 (M)
3	1	reservoir	PEG10000	18 (%(w/v))
4	1	reservoir	sodium cacodylate	0.1 (M)	pH5.9