. Author manuscript; available in PMC: 2016 Jan 12.

Published in final edited form as: J Med Chem. 2012 Jul 5;55(14):6445–6454. doi: 10.1021/jm300425y

Table 1.

Structures of TcFPPS complex: Data collection and Refinement Statistics

Crystal	TcFPPS+IPP 11 + Mg²⁺	TcFPPS+ 13 + Mg²⁺	TcFPPS+IPP 12 + Mg²⁺	TcFPPS+IPP 14 + Mg²⁺	TcFPPS+IPP 10 + Mg²⁺
Space group	P6₁22
Cell dimensions(Å)	a = 57.9; b = 57.9; c = 392.4				a = 103.2
					b = 103.2
					c = 386.6
X-ray Source	BNL-X6a	BNL-X6a	BNL-X6a	BNL-X6a	BNL-X6a
Res(Å) (HighRes shell)	50.0-2.1	50.0-2.01	50.0-2.65	50.0-3.05	50.0-2.35
Res(Å) (HighRes shell)	(2.14-2.1)	(2.04-2.01)	(2.70-2.65)	(3.1-3.05)	(2.39-2.35)
Measured Reflect.	173,165	152,558	174,663	79,815	453,674
Unique Reflections	22,705	27,252	12,287	7,407	49,874
I/σ	23.6 (4.3)	34.3 (6.2)	38.0 (7.8)	46.9 (16.8)	26.6 (2.2)
Completeness (%)	93.2 (98.2)	97.8 (98.7)	95.7 (99.8)	87.8 (90.3)	96.0 (93.7)
R_merge (%)	11.3 (50.9)	8.0 (34.6)	10.5 (47.3)	6.9 (14.3)	9.0 (52.0)
Refinement
R_cryst (%)	22.1	20.3	23.6	23.1	22.0
R_free	28.4	26.7	30.7	29.6	28.5
Monomer in ASU	1	1	1	1	3
Total Atoms	3,037	3,205	2,960	2,916	9,014
Protein atoms	2,900	2,900	2902	2854	8701
Water molecules	89	256	23	3	161
R.m.s deviations
Bond length (Å)	0.021	0.02	0.008	0.007	0.009
Angle (°)	1.82	1.83	1.13	0.97	1.21
Bfactor(Å²)
Protein	31.14	28.33	51.53	46.81	33.36
Allylic	36.23	27.25	40.18	47.54	29.54
Homoallylic	58.19	59.30	51.17	49.13^*	44.72
H₂0	35.01	35.59	34.12	26.10	30.51

Occupancy: 0.6