8OS3

Crystal structure of the titin domain Fn3-11

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	C 1 2 1
Unit cell lengths	45.694, 34.283, 59.239
Unit cell angles	90.00, 92.26, 90.00

Refinement procedure

Resolution	29.600 - 1.680
R-factor	0.168
Rwork	0.166
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.182
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]	29.600	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.062	0.315
Number of reflections	18643	943
<I/σ(I)>	11.8
Completeness [%]	98.2
Redundancy	3.1
CC(1/2)	0.993	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30mM HEPES pH 7.5 50mM NaCl 0.5mM DTT 100mM sodium acetate pH 4.5 200mM Lithium sulphate 50% v/v PEG 400