1MIK

THE ROLE OF WATER MOLECULES IN THE STRUCTURE-BASED DESIGN OF (5-HYDROXYNORVALINE)-2-CYCLOSPORIN: SYNTHESIS, BIOLOGICAL ACTIVITY, AND CRYSTALLOGRAPHIC ANALYSIS WITH CYCLOPHILIN A

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	36.439, 61.320, 72.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.760
R-factor	0.175
Rwork	0.175
RMSD bond length	0.011
RMSD bond angle	1.570
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	8.000
High resolution limit [Å]	1.760
Rmerge	0.043 *
Total number of observations	46587 *
Number of reflections	14501
Completeness [%]	87.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.2 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	50 (mM)
2	1	drop	PEG8000	9.0 (%(w/v))
3	1	drop	DMSO	2.5 (%(v/v))
4	1	drop		0.02 (%(w/v))
5	1	reservoir	Tris-HCl	100 (mM)
6	1	reservoir	PEG8000	18.0 (%(w/v))
7	1	reservoir	DMSO	5.0 (%(v/v))
8	1	reservoir		0.02 (%(w/v))