4O00

Crystal structure of the Titin A-band domain A3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-02
Detector	OXFORD ONYX CCD
Wavelength(s)	1.541
Spacegroup name	P 21 21 21
Unit cell lengths	43.349, 63.447, 65.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.702 - 1.853
R-factor	0.1687
Rwork	0.167
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3LPW RESIDUES 99-197
RMSD bond length	0.003
RMSD bond angle	0.833
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.150	20.703	1.969
High resolution limit [Å]	1.850	3.362	1.853
Rmerge	0.133
Number of reflections	15827
<I/σ(I)>	12.1
Completeness [%]	98.9	100	94
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	291	0.1M SPG buffer, 0.01M Tris-HCl, 31% PEG1500, 50mM NaCl, 1mM DTT, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K