7OPU

Self-assembled crystal structure of the computationally designed SAKe6BE-3HH protein

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	2020-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	76.449, 44.153, 68.326
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	68.330 - 1.700
R-factor	0.1871
Rwork	0.185
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.330	68.330	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.061	0.029	0.616
Rmeas	0.067	0.032	0.672
Rpim	0.025	0.012	0.266
Total number of observations	169847	1144	8447
Number of reflections	25261	186	1331
<I/σ(I)>	13.3	31	2.7
Completeness [%]	100.0	98.2	100
Redundancy	6.7	6.2	6.3
CC(1/2)	0.999	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	4	293.15	50 mM citrate - citric acid