7OP4

Crystal structure of the computationally designed SAKe6BE-3HH protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	44.049, 76.290, 67.987
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	38.150 - 1.520
R-factor	0.1853
Rwork	0.184
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.150	38.150	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.037	0.033	0.206
Rmeas	0.040	0.035	0.222
Rpim	0.015	0.013	0.082
Total number of observations	234771	1501	11746
Number of reflections	33235	220	1624
<I/σ(I)>	28.8	56.6	8.4
Completeness [%]	96.3	98.8	96.3
Redundancy	7.1	6.8	7.2
CC(1/2)	1.000	0.999	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	0.1 M MES, 0.9 M Na phosphate, 0.9 M K phosphate