Table 3. Rhenium–protein bond distances and estimated errors compared with the small-molecule counterparts with averages and errors estimated from equivalent multiple entries in the CSD.

			Distances and standard uncertainty value estimates in brackets†
Residue	Atom 1	Atom 2	Week 1	Week 3	Week 9	Week 11	Week 14	Week 18	Week 38	Week 38	Small-molecule average distance‡
His15	Re1	NE2	2.3 (2)	2.3 (1)	2.28 (4)	2.30 (7)	2.32 (7)	2.14 (6)	2.22 (4)	2.5 (1)	2.185 (7)
Asp18	Re1	OD2	–	2.1 (1)	2.30 (4)	1.99 (7)	2.13 (7)	2.14 (4)	2.09 (4)	2.2 (1)	2.14 (6)
Asn46	Re1	ND2	–	2.6 (1)	2.43 (4)	–	–	2.72 (5)	–	–	2.18 (1)
Asp52	Re1	OD2	–	2.3 (1)	2.40 (4)	–	–	2.45 (5)	–	–	2.14 (6)
Asp101	Re1	OD1/2	2.4 (2)	2.4 (1)	2.24 (4)	2.12 (6)	2.18 (6)	2.14 (4)	2.22 (3)	2.2 (1)	2.14 (6)
Asp119	Re1	OD2	2.5 (2)	2.3 (1)	2.24 (3)	2.17 (6)	2.23 (6)	2.22 (3)	2.26 (3)	2.3 (1)	2.14 (6)
Dataset resolution (Å)			1.75	1.68	1.132	1.23	1.41	1.21	1.15	1.69	–
a and b axis (Å)			78.59 (1)	80.99 (1)	81.08 (1)	80.75 (1)	80.92 (1)	81.23 (1)	81.12 (1)	81.1089 (2)	–
c axis (Å)			36.98 (3)	37.14 (3)	37.09 (3)	37.02 (3)	37.03 (3)	37.22 (3)	37.19 (3)	37.1986(2)	–
X-ray source (wavelength, Å)			Laboratory (1.54)	DLS (0.976)	DLS (0.976)	Laboratory (1.54)	Laboratory (1.54)	DLS (0.976)	DLS (0.976)	DLS (1.54)	–

^†These standard uncertainty values were calculated using the Online_DPI server.

^‡These standard uncertainty values were calculated from the average distance of all bond distances fitting the description of the search criteria on the CSD.