7MWQ

Structure of De Novo designed beta sheet heterodimer LHD29A53/B53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99991
Spacegroup name	P 1
Unit cell lengths	61.315, 73.454, 74.149
Unit cell angles	108.40, 106.70, 110.15

Refinement procedure

Resolution	51.560 - 2.560
R-factor	0.2353
Rwork	0.233
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
RMSD bond length	0.002
RMSD bond angle	0.385
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.560	2.650
High resolution limit [Å]	2.560	2.560
Number of reflections	32600	2389
<I/σ(I)>	4.7	1.1
Completeness [%]	97.9	93.4
Redundancy	2.3	2.4
CC(1/2)	0.991	0.651

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Sodium Iodide, 20% PEG3350