9MXW

Computationally Designed protein with isopeptide bond dnIPB-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	P 32 2 1
Unit cell lengths	110.830, 110.830, 72.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.990 - 2.870
R-factor	0.2446
Rwork	0.238
R-free	0.30070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.407
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]	47.990	2.973
High resolution limit [Å]	2.870	2.870
Rmerge	0.080	1.381
Rmeas	0.085	1.456
Rpim	0.027	0.457
Number of reflections	11983	1168
<I/σ(I)>	18.47	1.68
Completeness [%]	99.5	99.83
Redundancy	9.8	9.9
CC(1/2)	0.999	0.755

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 1.8 M of ammonium sulfate.