9DBV

Cu-Bound Structure of Computationally Designed Homotetramer PW1

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.362420
Spacegroup name	I 4
Unit cell lengths	65.920, 65.920, 38.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.530 - 1.800
R-factor	0.1905
Rwork	0.185
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.766
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]	33.530	1.866
High resolution limit [Å]	1.800	1.800
Rmerge	0.069	1.513
Rmeas	0.072	1.579
Rpim	0.020	0.448
Number of reflections	15177	2387
<I/σ(I)>	23.02	2.03
Completeness [%]	99.8	99.37
Redundancy	12.8	12.2
CC(1/2)	1.000	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	23% PEG 3350, 200 mM MgCl2, 100 mM Bis-Tris (pH 5.5)