3R47

Crystal structure of a 6-helix coiled coil CC-hex-H24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 42
Unit cell lengths	55.804, 55.804, 139.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.505 - 2.500
R-factor	0.2257
Rwork	0.223
R-free	0.28470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3R3K WITH IODOPHENYL GROUPS CHANGED TO TYROSINE
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.900	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.072	0.575
Number of reflections	14790
<I/σ(I)>	23.6	1.6
Completeness [%]	99.9	100
Redundancy	7.2	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	30mM sodium fluoride, 30 mM sodium bromide, 30 mM sodium iodide, 50 mM sodium HEPES, 50mM MOPS (acid) pH 7.5, 20% PEG-MME 550, 10% PEG 20K, VAPOR DIFFUSION, SITTING DROP, temperature 291K