3PUC

Atomic resolution structure of titin domain M7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.82653
Spacegroup name	P 1 21 1
Unit cell lengths	22.830, 68.570, 24.180
Unit cell angles	90.00, 100.94, 90.00

Refinement procedure

Resolution	19.518 - 0.960
R-factor	0.1164
Rwork	0.116
R-free	0.13540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3knb
RMSD bond length	0.012
RMSD bond angle	1.451
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	0.980
High resolution limit [Å]	0.960	4.290	0.960
Rmerge	0.056	0.032	0.397
Rmeas		0.037	0.468
Number of reflections	44303	507	3260
<I/σ(I)>	14.38	35.9	4.1
Completeness [%]	99.7	98.3	100
Redundancy	3.98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1M Tris pH 8.0, 3.2M ammonium sulfate, 1mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 293K