8DA4

Coevolved affibody-Z domain pair LL1.c2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-18
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.77487
Spacegroup name	P 41 21 2
Unit cell lengths	72.449, 72.449, 181.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.300 - 1.920
R-factor	0.2055
Rwork	0.203
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5djt
RMSD bond length	0.014
RMSD bond angle	1.295
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.300	1.989
High resolution limit [Å]	1.920	1.920
Rmerge	0.103	3.227
Rmeas	0.106	3.324
Rpim	0.021	0.777
Number of reflections	37848	3691
<I/σ(I)>	15.82
Completeness [%]	99.7	99.41
Redundancy	24.7	17.4
CC(1/2)	1.000	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	295	2.5 M AmmSO4, 0.1 M NaOAc pH 4.6 cryoprotected with Na malonate