4J58

Human Cyclophilin D Complexed with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-14
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933000
Spacegroup name	P 41 21 2
Unit cell lengths	57.244, 57.244, 87.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.794 - 1.280
R-factor	0.1212
Rwork	0.119
R-free	0.15780
Structure solution method	Isomorphous Replacement
RMSD bond length	0.007
RMSD bond angle	1.447
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.794	34.794	1.350
High resolution limit [Å]	1.280	4.050	1.280
Rmerge	0.037	0.019	0.323
Total number of observations		4167	8838
Number of reflections	36804
<I/σ(I)>	12.9	19	2.1
Completeness [%]	96.1	99.6	77.2
Redundancy	3.5	3	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	291	30% PEG4000, pH 7.3, vapor diffusion, hanging drop, temperature 291.0K