. Author manuscript; available in PMC: 2016 Mar 17.

Published in final edited form as: J Am Chem Soc. 2012 May 7;134(19):8241–8253. doi: 10.1021/ja302190r

Table 4.

Experimental and calculated distances (Å) for C112D and C112D/M121X (X = L, F) azurins from X-ray and QM/MM structures.

	Cu-O(G45)	Cu-N(H46)	Cu-N(H117)	Cu-O_δ1(D112)	Cu-O_δ2(D112)
C112D
X-ray	2.59	2.05	2.04	1.92	2.80
Monodentate	2.59^a	1.98	1.92	1.92^a	2.80^a
Bidentate	2.59^a	2.00	1.96	2.03	2.17

C112D/M121L
X-ray	2.35	1.94	2.04	1.92	3.42
Monodentate	2.35^a	1.95	1.95	1.97	3.31
Bidentate	2.35^a	2.00	2.00	2.00^a	2.35^a

C112D/M121F
X-ray	2.44	1.97	1.99	2.00	3.27
Monodentate	2.44^a	1.97	1.95	1.95	3.06
Bidentate	2.44^a	2.01	2.03	2.00^a	2.35^a

Interatomic distance constrained during QM/MM optimization.