8OMW

Crystal structure of the titin domain Fn3-20

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	49.034, 34.263, 63.081
Unit cell angles	90.00, 99.68, 90.00

Refinement procedure

Resolution	31.090 - 1.050
R-factor	0.1501
Rwork	0.149
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.273
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]	31.090	1.090
High resolution limit [Å]	1.050	1.050
Rmerge	0.627
Number of reflections	47937	4253
<I/σ(I)>	163.69
Completeness [%]	98.0	88.64
Redundancy	14	14
CC(1/2)	0.774	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10mM Tris-HCl pH 7.5 50mM NaCl 0.5mM DTT 0.1M TBG pH 9.0 25% w/v PEG 1500