4J5D

Human Cyclophilin D Complexed with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-19
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93340
Spacegroup name	P 41 21 2
Unit cell lengths	56.590, 56.590, 87.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.295 - 1.320
R-factor	0.1249
Rwork	0.123
R-free	0.16250
Structure solution method	Isomorphous Replacement
RMSD bond length	0.009
RMSD bond angle	1.277
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]	28.296	28.296	1.390
High resolution limit [Å]	1.320	4.170	1.320
Rmerge	0.070	0.027	0.493
Total number of observations		9945	8809
Number of reflections	32346
<I/σ(I)>	15.6	21.3	1.6
Completeness [%]	94.8	99.7	73.5
Redundancy	7.3	8.1	2.5

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