4J5E

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	57.040, 57.040, 87.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.820 - 0.990
R-factor	0.1197
Rwork	0.119
R-free	0.13640
Structure solution method	Isomorphous Replacement
RMSD bond length	0.008
RMSD bond angle	1.355
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]	15.820	15.820	1.040
High resolution limit [Å]	0.990	3.130	0.990
Rmerge	0.071	0.035	0.398
Total number of observations		18739	27074
Number of reflections	79532
<I/σ(I)>	10.5	16.5	1.9
Completeness [%]	98.0	98.3	87.5
Redundancy	5.9	6.8	2.7

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