5KPF

Crystal structure of cytochrome c - Phenyl-trisulfonatocalix[4]arene complex

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	CCD
Collection date	2015-07-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9786
Spacegroup name	C 2 2 21
Unit cell lengths	34.417, 61.085, 173.403
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.351 - 1.698
R-factor	0.1604
Rwork	0.158
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tyi
RMSD bond length	0.010
RMSD bond angle	1.127
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.701	43.351	1.790
High resolution limit [Å]	1.698	5.370	1.700
Rmerge		0.058	1.214
Rmeas	0.152	0.063	1.315
Rpim	0.057	0.025	0.499
Total number of observations	145765	4853	19653
Number of reflections	20722
<I/σ(I)>	9.1	22	1.5
Completeness [%]	99.7	99.9	98.1
Redundancy	7	6.4	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20 mM PEG 3350, 200 mM Ammonium Nitrate pH 6.3 cyt c-sclx4 seed (grown in 18% PEG 8000, 50 mM NaCl, 100 mM MgCl2, 50 mM NaOAc pH 5.6)