1PW6

Low Micromolar Small Molecule Inhibitor of IL-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2001-09-09
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 41 2 2
Unit cell lengths	79.889, 79.889, 171.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.600
R-factor	0.25924
Rwork	0.258
R-free	0.29200 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.238
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000 *	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.143 *	0.374 *
Number of reflections	16176 *
Completeness [%]	97.0	97.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9		lithium sulfate, ammonium sulfate, pH 5.9, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	AmSulf	0.5 (M)
2	1	reservoir	lithium sulfate	75 (mM)
3	1	reservoir	sodium citrate	0.1 (M)	pH5.9