7MWR

Structure of De Novo designed beta sheet heterodimer LHD101A53/B4

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	2020-06-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	45.409, 99.775, 122.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 2.200
R-factor	0.2135
Rwork	0.211
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.002
RMSD bond angle	0.401
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.180	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.031
Number of reflections	29009	2876
<I/σ(I)>	15.9	1.6
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.4M Sodium Malonate pH 7.0