7PR4

Cocrystal Form II 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	2020-07-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	35.624, 36.106, 82.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.450 - 1.320
R-factor	0.1887
Rwork	0.187
R-free	0.22500
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]	41.450	1.300
High resolution limit [Å]	1.300	1.300
Rmeas	0.217	0.881
Rpim	0.065	0.418
Number of reflections	26001	1216
<I/σ(I)>	13.3
Completeness [%]	99.6
Redundancy	10.6
CC(1/2)	0.984	0.798

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, 10 mM zinc acetate