5T9Z

Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	36.243, 51.865, 81.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.819 - 1.400
R-factor	0.1645
Rwork	0.163
R-free	0.19010
RMSD bond length	0.015
RMSD bond angle	1.605
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	1.440
High resolution limit [Å]	1.400	3.370	1.400
Rmerge	0.050	0.035	0.260
Total number of observations	179313
Number of reflections	30819
<I/σ(I)>	12.2
Completeness [%]	98.8	99.9	92.7
Redundancy	5.8	5.6	4.9

Crystallization Conditions

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