3Q2D

Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Deoxyribose phosphate aldolase	polymer	272	28918.8	2		Escherichia coli
2	A, B	5-nitro-1H-benzotriazole	non-polymer		164.1	2	Chemie (3NY)
3		water	water		18.0	34	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	57837.7
Non-Polymers*	Number of molecules	2
	Total formula weight	328.2
All*	Total formula weight	58165.9

*Water molecules are not included.