8EJX

Crystal structure of human cyclophilin D (CypD) with in complex with the covalently bound Ebselen inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	291
Detector technology	PIXEL
Collection date	2016-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	57.014, 57.014, 87.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.620 - 1.650
R-factor	0.1657
Rwork	0.164
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o8h
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.780	47.780	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.073	0.033	1.745
Total number of observations	227474	1338	11413
Number of reflections	18096	152	888
<I/σ(I)>	19	52.8	1.6
Completeness [%]	100.0	99.9	100
Redundancy	12.6	8.8	12.9
CC(1/2)	0.999	0.997	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	25% (w/v) PEG 4000, 100 mM Hepes, 200 NaCl