8OVU

Human titin immunoglobulin-like 21 domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-10
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.980
Spacegroup name	C 2 2 21
Unit cell lengths	36.370, 62.163, 189.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.390 - 1.950
R-factor	0.1912
Rwork	0.189
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.192
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.390	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.074	0.473
Rpim	0.030	0.200
Number of reflections	15822	1041
<I/σ(I)>	20.2
Completeness [%]	97.1
Redundancy	11.3	9.1
CC(1/2)	0.999	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.06 M divalent ions (CaCl2, MgCl2), 0.1 M sodium HEPES, pH 7.5, 50% v/v Polyethylene glycol monomethyl ether (PEGMME) 550, PEG 20K from Morpheus HT-96 screening plate (Molecular Dimensions)