7PR3

Cocrystal Form I of a cytochrome c, sulfonato-thiacalix[4]arene - zinc cluster

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	2020-01-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	61.135, 79.772, 105.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.550 - 2.370
R-factor	0.2098
Rwork	0.207
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lyc
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.500	2.400
High resolution limit [Å]	2.400	2.400
Rmeas	0.363
Rpim	0.100
Number of reflections	21540	1057
<I/σ(I)>	8.8
Completeness [%]	100.0
Redundancy	7.7
CC(1/2)	0.996	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	20% PEG 3350, 100 mM sodium acetate pH 5.6, 30 mM zinc acetate