7UR8

170_h_ob, a small beta-barrel de novo designed protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	26.071, 40.921, 48.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.330 - 1.500
R-factor	0.183
Rwork	0.181
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.006
RMSD bond angle	0.753
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.330	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.222
Rpim	0.066
Number of reflections	15481	633
<I/σ(I)>	10.93	0.74
Completeness [%]	96.8
Redundancy	12.1
CC(1/2)	0.996	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MIB buffer pH 7 25% PEG 1500