4J59

Human Cyclophilin D Complexed with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97908
Spacegroup name	P 41 21 2
Unit cell lengths	57.068, 57.068, 87.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.353 - 1.920
R-factor	0.1527
Rwork	0.150
R-free	0.19920
Structure solution method	Isomorphous Replacement
RMSD bond length	0.007
RMSD bond angle	1.159
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]	40.357	40.357	2.020
High resolution limit [Å]	1.920	6.070	1.920
Rmerge	0.109	0.022	0.489
Number of reflections	10847
<I/σ(I)>	13.5	23.8	1.5
Completeness [%]	93.5	99.8	86.4
Redundancy	6.8	5.5	8.5

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