. Author manuscript; available in PMC: 2011 Jun 21.

Published in final edited form as: Biochemistry. 2008 Jun 25;47(29):7673–7683. doi: 10.1021/bi702188e

Table 4. Metal Coordination Numbers and R.M.S. Deviations.

Depending on the coordination number, the zinc ions were fitted to either perfect tetrahedral (all angles 109.5°) or perfect trigonal bipyramidal (angles of 180°, 120°, and 90°) coordination geometry, and the root mean square deviations were calculated (25). After the structure was fully refined, each metal ion site was analyzed by measuring the distances from the zinc ions to oxygen and nitrogen atoms within a 2.5 Å radius. Distances greater than the average distance by 0.2–0.3 Å were omitted, and the remaining coordinations were fitted to perfect tetrahedral geometry or perfect trigonal bipyramidal geometry.

Structure	Resolution	Zn1 coordination number	Zn1 r.m.s. deviation	Zn2 coordination number	Zn2 r.m.s. deviation
AAP^c	0.95 Å	4	24°	4	16°
AAP/LPA^d	2.20 Å	4	11°	5	17°
D118N/amino acid	1.17 Å	4	15°	5	18°
S228A/amino acid	1.22 Å	4	17°	5	14°
S228A/leucine	1.75 Å	4	17°	5	13°
S228A/LPA	1.75 Å	4	20°	5	17°
M180A	1.15 Å	4	20°	4	14°^a/11°^b
M180A/LPA	1.46 Å	4	15°	5	15°
M180A/leucine	1.18 Å	4	19°	4	14°^a/11°^b

PDB ID 1RTQ,

PDB ID 1FT7.