8OT5

Crystal structure of the titin domain Fn3-85

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.969
Spacegroup name	P 1 21 1
Unit cell lengths	59.358, 99.829, 62.239
Unit cell angles	90.00, 105.55, 90.00

Refinement procedure

Resolution	57.190 - 1.560
R-factor	0.1642
Rwork	0.163
R-free	0.19120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.996
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]	57.190	1.620
High resolution limit [Å]	1.560	1.560
Rmerge	0.091	0.358
Number of reflections	98485	9760
<I/σ(I)>	10.29
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.988	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30mM HEPES pH 7.5 150mM NaCl 1mM DTT 100mM Bis-Tris propane pH 6.5 200mM sodium iodide 20% w/v PEG3350