7OPV

Crystal structure of the computationally designed SAKe6BE-3HH protein, alternative packing

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	46.961, 47.152, 70.876
Unit cell angles	72.18, 76.40, 60.18

Refinement procedure

Resolution	40.540 - 1.950
R-factor	0.1601
Rwork	0.158
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
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]	40.540	40.540	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.031	0.026	0.046
Rmeas	0.037	0.031	0.055
Rpim	0.020	0.016	0.029
Total number of observations	120098	1316	8254
Number of reflections	34968	361	2396
<I/σ(I)>	25.8	36	17.7
Completeness [%]	96.1	96	94.2
Redundancy	3.4	3.6	3.4
CC(1/2)	0.998	0.999	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	0.1 M MES, 1.2 M tri-Na citrate, 0.995 mM Cu(NO3)2