4YE1

A cytochrome c plus calixarene structure - alternative ligand binding mode

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.872600
Spacegroup name	P 21 21 21
Unit cell lengths	35.850, 56.070, 108.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.380 - 1.390
R-factor	0.1318
Rwork	0.130
R-free	0.15970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tyi
RMSD bond length	0.009
RMSD bond angle	1.319
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	108.000	26.354	1.470
High resolution limit [Å]	1.392	4.400	1.390
Rmerge		0.038	0.418
Rmeas	0.095
Rpim	0.035	0.016	0.168
Total number of observations	321450	10363	45511
Number of reflections	44554
<I/σ(I)>	14.6	30.3	4.6
Completeness [%]	100.0	99.5	100
Redundancy	7.2	6.6	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	18 % PEG 8000, 50 mM NaCl, 100 mM MgCl2, 50 mM sodium cacodylate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K