8BXR

Titin FnIII-domain I109-I111 (I/A4-A/A6) from the MIR region

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9700
Spacegroup name	P 21 21 21
Unit cell lengths	30.360, 89.110, 128.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.570 - 2.700
R-factor	0.2277
Rwork	0.225
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.532
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.570	2.800
High resolution limit [Å]	2.700	2.700
Rmeas	0.207
Number of reflections	8696	893
<I/σ(I)>	8.32	1.18
Completeness [%]	85.3
Redundancy	1.17
CC(1/2)	0.992	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1M MES pH 6, 10% [w/v] PEG 6000