8F11

T4 lysozyme with a 2,6-diazaadamantane nitroxide (DZD) spin label

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.729
Spacegroup name	P 32 2 1
Unit cell lengths	60.046, 60.046, 95.624
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.200 - 1.120
R-factor	0.1357
Rwork	0.135
R-free	0.15850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lxa
RMSD bond length	0.007
RMSD bond angle	0.972
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.200	1.140
High resolution limit [Å]	1.120	1.120
Rmeas	0.083	3.729
Number of reflections	77616	3537
<I/σ(I)>	13	0.7
Completeness [%]	99.6	92.7
Redundancy	13.7	12.1
CC(1/2)	1.000	0.246

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	1.6 M sodium/potassium phosphate pH 7.4, 100 mM NaCl, 40 mM beta mercaptoethanol