5T9U

Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-03-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	137.973, 137.973, 125.786
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.162 - 2.301
R-factor	0.1663
Rwork	0.165
R-free	0.19250
RMSD bond length	0.009
RMSD bond angle	1.146
Data scaling software	d*TREK (9.7 W8RSSI)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.162	19.200	1.550
High resolution limit [Å]	1.500	3.220	1.500
Rmerge	0.043	0.028	0.445
Number of reflections	61531
<I/σ(I)>	20.7	62.4	2.1
Completeness [%]	99.9	99.6	99.3
Redundancy	4.49	4.6	4.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	0.1 M Tris-HCl, pH 8.5 0.1 M potassium chloride 2.2 M ammonium sulfate