Table 2.

X-ray Crystal Structure Data and Statistics.

(1). Numbers in parenthesis represent final shell of data.
Date	6/23/2007	9/26/2007	9/27/2007
Location/Beamline	Bainbridge/007HF	Bainbridge/007HF	Bainbridge/007HF
Ligand	D156844	D157493	D153249
Data Collection
space group	P1	P1	P1
A	49.25	49.4	48.73
B	56.27	56.86	55.8
C	60.33	59.49	59.4
A	118.81	62.3	117.68
B	92.38	77.93	93.34
Γ	99.99	79.54	99.72
# molecules/asymetric unit	2	2	2
Wavelength [Å]	1.5418	1.5148	1.5418
Resolution [Å] (1)	50−2.31(2.39−2.31)	50−1.8(1.86−1.80)	50−2.6(2.69−2.60)
Reduncancy	2.0(2.0)	4.6(1.8)	2.0(2.0)
Unique	23462(2293)	47420(4029)	15959(1567)
Completeness [%]	96.2(94.4)	91.6(77.5)	96.3(94.3)
Rsym [%]	12.3(45.3)	5.2(23.0)	10.4(46.7)
I/sigI	7.2(1.84)	38.6(3.95)	9.7(2.0)
Mosaicity	0.64	0.89	1.4
Refinement Statistics
No. of reflections	22214(1577)	44993(2811)	15159(1024)
No. of non-hydrogen atoms	4998	5341	4863
Resolution range [Å]	52.2−2.31(2.36−2.31)	52.2−1.80(1.85−1.80)	52−2.6(2.66−2.60)
Rcryst	20.8(25.6)	17.3(21.0)	20.9(29.7)
Rfree	27.3(33.4)	22.1(28.8)	27.8(37.4)
FreeR, # of reflections	5%, 1185(92)	5%, 2418(154)	5%, 799(49)
average Bfactor [Å2]	22.3	17.25	27.1
Model Geometry
Bond length deviation [Å]	0.009	0.012	0.008
Bond angle deviation [o]	1.196	1.394	1.121

1. Numbers in parenthesis represent high resolution bin.