4N0K

Atomic resolution crystal structure of a cytochrome c-calixarene complex

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)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	36.110, 55.780, 119.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.390 - 1.050
R-factor	0.15813
Rwork	0.157
R-free	0.17976
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tyi
RMSD bond length	0.008
RMSD bond angle	1.266
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.390	1.110
High resolution limit [Å]	1.050	1.050
Rmerge	0.113	0.962
Number of reflections	107285
<I/σ(I)>	9.1	1.8
Completeness [%]	94.9	100
Redundancy	6	5.4

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