5A0E

Crystal structure of cyclophilin D in complex with CsA analogue, JW47.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-29
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	38.120, 69.510, 109.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.990 - 1.250
R-factor	0.09971
Rwork	0.098
R-free	0.13122
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z6w
RMSD bond length	0.022
RMSD bond angle	2.137
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.990	1.150
High resolution limit [Å]	1.120	1.120
Rmerge	0.060	1.040
Number of reflections	101898
<I/σ(I)>	20.4	1.8
Completeness [%]	90.5	45.8
Redundancy	11.8	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	2.9		HANGING DROP 50:50. PRECIPITANT: 23% POLYETHYLENE GLYCOL (PEG3350), 50 MM SODIUM-CITRATE BUFFER AT PH 2.9 PROTEIN: 30 MG/ML IN 50MM POTASSIUM/SODIUM PHOSPHATE PH 7.3, 100MM NACL, 2MM EDTA, 0.02% SODIUM AZIDE.