7MCD

Crystal structure of an AI-designed TIM-barrel F15C

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	2021-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	44.230, 103.570, 80.940
Unit cell angles	90.00, 90.39, 90.00

Refinement procedure

Resolution	38.930 - 1.900
R-factor	0.1809
Rwork	0.177
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.006
RMSD bond angle	1.353
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]	38.930	38.930	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.142	0.099	1.546
Rmeas	0.147	0.103	1.604
Total number of observations	792464
Number of reflections	56979	664	4228
<I/σ(I)>	10	26.33	1.49
Completeness [%]	99.2	99	99.8
Redundancy	13.908	14.428	14.146
CC(1/2)	0.997	0.996	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	30% PEG3350, 0.150M Magnesium acetate tetrahydrate, 0.1 M Bis Tris (pH 6.0)