5LFT

Crystal structure of cytochrome c - Bromo-trisulfonatocalix[4]arene complexes

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	2015-04-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9786
Spacegroup name	P 2 21 21
Unit cell lengths	34.746, 38.045, 89.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.022 - 1.249
R-factor	0.2148
Rwork	0.213
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tyi
RMSD bond length	0.010
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.825	44.825	1.320
High resolution limit [Å]	1.249	3.950	1.250
Rmerge		0.044	0.773
Number of reflections	33624
<I/σ(I)>	13.4	12.3	0.9
Completeness [%]	99.4	87.9	99.1
Redundancy	7.7	6.3	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	30% PEG 8000, 50 mM NaCl, 100 mM MgCl2, 50 mM NaOAc pH 5.6