4PNA

A de novo designed heptameric coiled coil CC-Hept

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	90
Detector technology	PIXEL
Collection date	2014-02-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 2 21 21
Unit cell lengths	38.530, 48.740, 129.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.926 - 2.100
R-factor	0.1816
Rwork	0.179
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.799
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.530	2.160
High resolution limit [Å]	2.100	2.100
Rmerge		0.535
Number of reflections	14928
<I/σ(I)>	10.5	3.6
Completeness [%]	99.9	100
Redundancy	8.7	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	0.2 M sodium malonate, 0.1 M bis-tris propane, 20 % w/v PEG 3350.