9DBW

Rh-Bound Structure of Computationally Designed Homotetramer PW1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.362420
Spacegroup name	I 4
Unit cell lengths	63.150, 63.150, 37.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.650 - 2.100
R-factor	0.1959
Rwork	0.189
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.573
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]	44.650	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.104	1.363
Rmeas	0.108	1.423
Rpim	0.030	0.405
Number of reflections	8511	1369
<I/σ(I)>	13.43	2.14
Completeness [%]	99.9	100
Redundancy	12.8	12.1
CC(1/2)	0.996	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	25% PEG 3350, 200 mM NaCl, 100 mM Bis-Tris (pH 5.5)