7ARR

The de novo designed hybrid alpha/beta-miniprotein

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	2018-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 1
Unit cell lengths	30.937, 32.068, 43.087
Unit cell angles	114.16, 91.88, 109.86

Refinement procedure

Resolution	29.020 - 1.100
R-factor	0.1299
Rwork	0.129
R-free	0.16070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	not deposited
RMSD bond length	0.024
RMSD bond angle	2.762
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	1.170
High resolution limit [Å]	1.100	1.100
Rmerge	0.027	0.140
Number of reflections	49390	7297
<I/σ(I)>	24.5	7.34
Completeness [%]	87.3	80.1
Redundancy	3.5	3.5
CC(1/2)	0.990	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2 M magnesium chloride hexahydrate 0.1 M HEPES pH 7.5 25 % w/v PEG 3350