7UR7

17_bp_sh3, 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	2020-11-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 31 2 1
Unit cell lengths	42.191, 42.191, 68.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.540 - 1.210
R-factor	0.1907
Rwork	0.189
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.540	1.250
High resolution limit [Å]	1.210	1.210
Rmerge	0.109
Rpim	0.026
Number of reflections	22125	2179
<I/σ(I)>	7.37	1.98
Completeness [%]	99.7
Redundancy	18.3
CC(1/2)	0.998	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.2 M Sodium citrate tribasic dihydrate 0.01 M Tris pH 8.0