4J5A

Human Cyclophilin D Complexed with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 41 21 2
Unit cell lengths	57.090, 57.090, 88.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.697 - 1.580
R-factor	0.144
Rwork	0.142
R-free	0.19040
Structure solution method	Isomorphous Replacement
RMSD bond length	0.005
RMSD bond angle	1.150
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]	36.697	36.697	1.670
High resolution limit [Å]	1.580	5.000	1.580
Rmerge	0.067	0.025	0.508
Number of reflections	20616
<I/σ(I)>	11.2	20	1.5
Completeness [%]	99.8	99.8	99
Redundancy	6.6	7	6.5

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