7MCC

Crystal structure of an AI-designed TIM-barrel F2C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	44.750, 55.730, 78.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.360 - 1.460
R-factor	0.1756
Rwork	0.173
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AI designed model
RMSD bond length	0.010
RMSD bond angle	1.432
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.360	39.360	1.500
High resolution limit [Å]	1.460	6.530	1.460
Rmerge	0.072	0.030	1.645
Rmeas	0.075	0.031	1.711
Total number of observations	446777
Number of reflections	34828	452	2530
<I/σ(I)>	16.87	53.53	1.59
Completeness [%]	99.8	99.6	99.8
Redundancy	12.828	11.237	13.075
CC(1/2)	0.999	1.000	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	292	25% PEG 3350, 0.15 M Li2SO4, 0.1 M Bis Tris (pH 6.0)