6EGY

Crystal structure of cytochrome c in complex with mono-PEGylated sulfonatocalix[4]arene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	I 41 3 2
Unit cell lengths	149.300, 149.300, 149.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.570 - 2.700
R-factor	0.2285
Rwork	0.226
R-free	0.27310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ycc
RMSD bond length	0.007
RMSD bond angle	1.296
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.570	2.830
High resolution limit [Å]	2.700	2.700
Rpim	0.090	0.605
Number of reflections	8115	1051
<I/σ(I)>	6.9	1.4
Completeness [%]	100.0	100
Redundancy	37.4	33.8
CC(1/2)	0.980	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6 M sodium citrate, 0.1 M Sodium Chloride, and 0.1 M Sodium Sulfate