8DA3

Coevolved affibody-Z domain pair LL1.c1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	35.546, 42.449, 74.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.860 - 1.060
R-factor	0.148
Rwork	0.147
R-free	0.16830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5djt
RMSD bond length	0.009
RMSD bond angle	1.127
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.860	1.098
High resolution limit [Å]	1.060	1.060
Rmerge	0.077	1.562
Rmeas	0.081	1.730
Rpim	0.024	0.722
Number of reflections	51100	4466
<I/σ(I)>	13.77	1.14
Completeness [%]	98.5	87.01
Redundancy	11.2	5.5
CC(1/2)	0.999	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	2.4 M Ammonium Sulfate 0.1 M bicine pH 9.0 Cryoprotected with sodium malonate