9MXX

Computationally Designed protein with isopeptide bond dnIPB-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	P 6 2 2
Unit cell lengths	112.570, 112.570, 84.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.740 - 2.400
R-factor	0.22
Rwork	0.216
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.437
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]	48.760	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.135	4.935
Rmeas	0.137	5.000
Rpim	0.023	0.796
Number of reflections	23485	3793
<I/σ(I)>	24.11	1.85
Completeness [%]	99.6	99.7
Redundancy	36.6	38.6
CC(1/2)	0.999	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	293	0.2 M lithium sulfate, 0.1 M CHES buffer pH 10.5, and 2.0 M of ammonium sulfate