5TA2

Discovery of a Potent Cyclophilin Inhibitor (Compound 7) 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	2010-12-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	36.249, 52.356, 81.774
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.093 - 1.480
R-factor	0.1658
Rwork	0.164
R-free	0.18340
RMSD bond length	0.005
RMSD bond angle	0.970
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.520
High resolution limit [Å]	1.480	3.570	1.480
Rmerge	0.045	0.019	0.158
Number of reflections	26709
<I/σ(I)>	17.4
Completeness [%]	99.9	99.7	98.6
Redundancy	5.9	5.6	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	sodium citrate, pH 4.2 25% (w/v) PEG 3350