7SMJ

F2N structure, protein design with deep learning

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	2021-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	47.130, 48.720, 75.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.790 - 1.580
R-factor	0.1779
Rwork	0.175
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AI predicted model
RMSD bond length	0.010
RMSD bond angle	1.535
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]	37.790	37.790	1.620
High resolution limit [Å]	1.580	7.070	1.580
Rmerge	0.050	0.039	2.113
Rmeas	0.051	0.039	2.190
Total number of observations	808181
Number of reflections	24478	328	1782
<I/σ(I)>	32.23	82.46	1.42
Completeness [%]	99.9	99.4	99.9
Redundancy	33.017	31.47	14.498
CC(1/2)	1.000	1.000	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	25% PEG 3350, 0.15 MgOAc, 0.1 Bis TRIS pH 6.0