4J5B

Human Cyclophilin D Complexed with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-20
Detector	MARRESEARCH
Wavelength(s)	1.541
Spacegroup name	P 41 21 2
Unit cell lengths	57.818, 57.818, 88.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.488 - 2.010
R-factor	0.1571
Rwork	0.156
R-free	0.18450
Structure solution method	Isomorphous Replacement
RMSD bond length	0.007
RMSD bond angle	1.215
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]	30.069	30.069	2.120
High resolution limit [Å]	2.010	6.360	2.010
Rmerge	0.062	0.019	0.285
Total number of observations		1265	5471
Number of reflections	10246
<I/σ(I)>	12.6	24.7	2.4
Completeness [%]	97.1	90	90.7
Redundancy	4.2	3.5	4

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