5NCV

Crystal Structure of Cytochrome c in complex with p-Methylphosphonatocalix[4]arene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	28.917, 80.227, 47.807
Unit cell angles	90.00, 93.07, 90.00

Refinement procedure

Resolution	47.740 - 1.500
R-factor	0.1719
Rwork	0.170
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ycc
RMSD bond length	0.011
RMSD bond angle	1.608
Data reduction software	XDS (Oct15, 2015)
Data scaling software	XDS (Oct15, 2015)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.740	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.055	0.055
Rpim	0.026	0.158
Number of reflections	34591	3452
<I/σ(I)>	18.7	5.1
Completeness [%]	99.2	99.4
Redundancy	5.5	5.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	20 % PEG 8000, 50 mM NaCl, 50 mM sodium acetate (pH 5.6). [Cytochrome c] = 0.75 mM and [Methylphosphonatocalix[4]arene] = 0.3 mM