9OJ3

Crystal structure of the SpyTag003-SpyCatcher003 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 2.0.1
Synchrotron site	ALS
Beamline	2.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.338, 67.490, 70.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.610 - 1.430
R-factor	0.135
Rwork	0.134
R-free	0.14880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.389
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.610	1.480
High resolution limit [Å]	1.430	1.430
Rmerge	0.077
Number of reflections	40513	2727
<I/σ(I)>	11.32
Completeness [%]	94.8
Redundancy	2
CC(1/2)	0.992	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	Ammonium sulfate 0.2M, NaCl 200mM, PEG8000 30%, Anderson-Evans polyoxotungstate "TEW" additive 1mM, Glycerol 5%