5T9W

Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	64.864, 84.514, 68.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.149 - 2.000
R-factor	0.1542
Rwork	0.151
R-free	0.18410
RMSD bond length	0.006
RMSD bond angle	1.024
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.060
High resolution limit [Å]	2.000	4.580	2.000
Rmerge	0.050	0.024	0.124
Number of reflections	12725
<I/σ(I)>	12.7
Completeness [%]	97.2	89.6	98.3
Redundancy	4.1	4.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.05 M monobasic potassium phosphate 20% (w/v) PEG 8000