6MRS

De novo designed protein Peak6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999989
Spacegroup name	P 31 2 1
Unit cell lengths	52.414, 52.414, 56.086
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.284 - 1.541
R-factor	0.1713
Rwork	0.168
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational model generated by FoldIt software
RMSD bond length	0.006
RMSD bond angle	0.669
Data reduction software	HKL-2000 (v715)
Data scaling software	HKL-2000 (v715)
Phasing software	PHASER (2.8.2.)
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.087	0.818
Rmeas	0.092	0.917
Rpim	0.028	0.400
Number of reflections	12877	390
<I/σ(I)>	27.2	1
Completeness [%]	94.8	58.6
Redundancy	10.1	4.2
CC(1/2)		0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, 25% w/v PEG3350