7KUW

High-throughput design and refinement of stable proteins using sequence-only models

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	52.267, 52.267, 47.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.960 - 2.430
R-factor	0.2523
Rwork	0.249
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.003
RMSD bond angle	0.412
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.270	2.530
High resolution limit [Å]	2.430	2.430
Number of reflections	2746	299
<I/σ(I)>	6.5	1.1
Completeness [%]	100.0	100
Redundancy	22.6	19.4
CC(1/2)	0.987	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	10% PEG 20000, 20% PEG MME 550, 0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Potassium sodium tartrate tetrahydrate; 0.2M Sodium oxamate and 0.1M MES/imidazole pH 6.5