1CWB

THE X-RAY STRUCTURE OF (MEBM2T)1-CYCLOSPORIN COMPLEXED WITH CYCLOPHILIN A PROVIDES AN EXPLANATION FOR ITS ANOMALOUSLY HIGH IMMUNOSUPPRESSIVE ACTIVITY

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	36.869, 61.292, 71.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.162
Rwork	0.162
RMSD bond length	0.013
RMSD bond angle	2.700
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000
High resolution limit [Å]	2.200	2.200 *
Rmerge	0.055 *
Total number of observations	18609 *
Number of reflections	7343
Completeness [%]	84.2	44 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *		22 *	cross-seeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	50 (mM)
10	1	drop	cyclosporin derivative	0.5 (mM)
2	1	drop	DMSO	3.0 (%)
3	1	drop	PEG8000	9.5 (%(w/v))
4	1	drop		0.02 (%)
5	1	drop	cyclophilin	0.5 (mM)
6	1	reservoir	Tris-HCl	100 (mM)
7	1	reservoir	PEG8000	19 (%(w/v))
8	1	reservoir	DMSO	5 (%)
9	1	reservoir		0.04 (%)