7ARS

The de novo designed hybrid alpha/beta-miniprotein (with Se-Methionine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	51.089, 35.481, 41.919
Unit cell angles	90.00, 111.24, 90.00

Refinement procedure

Resolution	39.070 - 1.150
R-factor	0.1763
Rwork	0.174
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	not deposited
RMSD bond length	0.020
RMSD bond angle	2.558
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.150	1.150
Rmerge	0.050	0.430
Number of reflections	24712	3610
<I/σ(I)>	16.61	2.95
Completeness [%]	97.6	88.5
Redundancy	6.3	5.6
CC(1/2)	0.990	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2 M magnesium chloride hexahydrate 0.1 M Tris pH 8.5 20 % w/v PEG 8000