7PR2

Cocrystal of cytochrome c and sulfonato-thiacalix[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	2020-01-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	37.557, 63.872, 90.782
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.240 - 1.730
R-factor	0.2059
Rwork	0.204
R-free	0.25100
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]	52.200	1.700
High resolution limit [Å]	1.700	1.700
Number of reflections	23336	1143
<I/σ(I)>	10.7
Completeness [%]	99.9
Redundancy	8.9
CC(1/2)	0.990	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	25% PEG 3350, 100 mM tri-Sodium citrate pH 5.6, 100 mM Magnesium chloride