4J5C

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	PIXEL
Collection date	2011-10-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.97934
Spacegroup name	P 41 21 2
Unit cell lengths	57.306, 57.306, 87.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.520 - 1.030
R-factor	0.0906
Rwork	0.090
R-free	0.10420
Structure solution method	Isomorphous Replacement
RMSD bond length	0.011
RMSD bond angle	1.663
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]	47.946	47.946	1.090
High resolution limit [Å]	1.030	3.260	1.030
Rmerge	0.087	0.087	0.216
Total number of observations		31200	27661
Number of reflections	70458
<I/σ(I)>	18.8	5.4	3.4
Completeness [%]	96.9	100	79.4
Redundancy	10.5	12.1	3.3

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