9DE4

Er-Bound Structure of Computationally Designed Homotetramer PW1

Experimental procedure

Experimental method	MAD
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	2024-05-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.482830
Spacegroup name	I 4
Unit cell lengths	65.990, 65.990, 38.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.660 - 2.000
R-factor	0.2017
Rwork	0.197
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.375
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.660	2.071
High resolution limit [Å]	2.000	2.000
Rmerge	0.040	0.720
Rmeas	0.042	0.750
Rpim	0.012	0.208
Number of reflections	10887	1740
<I/σ(I)>	30.35	2.85
Completeness [%]	99.5	98.72
Redundancy	12.9	12.6
CC(1/2)	1.000	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	20% PEG 3350, 200 mM MgCl2, 100 mM Bis-Tris (pH 5.5)