8OTY

Crystal structure of the titin domain Fn3-90

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	25.080, 137.461, 51.546
Unit cell angles	90.00, 104.02, 90.00

Refinement procedure

Resolution	28.320 - 1.900
R-factor	0.2056
Rwork	0.201
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.622
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.320	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.089	0.402
Number of reflections	25557	2190
<I/σ(I)>	6.15
Completeness [%]	96.9
Redundancy	2.7
CC(1/2)	0.992	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30mM HEPES pH 7.5 150mM NaCl 1mM DTT 100mM Sodium acetate 200mM CaCl 20% w/v PEG6000