7PVP

Crystal structure of the SAKe6BC designer protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99990
Spacegroup name	P 1
Unit cell lengths	34.342, 46.858, 46.911
Unit cell angles	60.06, 89.99, 89.97

Refinement procedure

Resolution	40.650 - 1.800
R-factor	0.1747
Rwork	0.173
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.650	40.650	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.074	0.037	0.444
Rmeas	0.088	0.044	0.533
Rpim	0.047	0.024	0.292
Total number of observations	78435	578	4166
Number of reflections	22741	176	1294
<I/σ(I)>	6.8	16.3	1.8
Completeness [%]	97.0	95.7	95.6
Redundancy	3.4	3.3	3.2
CC(1/2)	0.997	0.996	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Ammonium phosphate, 0.1 M tris pH 8.5, 50% (v/v) MPD