5T8W

Cytochrome c - calixarene free

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	123
Detector technology	CCD
Collection date	2015-07-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	35.854, 55.436, 96.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.077 - 1.600
R-factor	0.1713
Rwork	0.169
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tyi
RMSD bond length	0.010
RMSD bond angle	1.142
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.080	48.080	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.060	0.021	0.694
Rmeas	0.071	0.026	0.813
Rpim	0.036	0.015	0.419
Total number of observations	96391	594	4780
Number of reflections	26212
<I/σ(I)>	12.9	35.6	1.5
Completeness [%]	100.0	97.5	100
Redundancy	3.7	3	3.7
CC(1/2)	0.998	0.994	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.5	0.3 uL of 1.2 mM cytochrome c and 8 mM phenyl-trisulfonato-calix[4]arene 0.15 uL reservoir solution (20 mM PEG 3350, 200 mM ammonium chloride pH 6.3) 0.1 uL seed solution (from 3TYI crystals)