. Author manuscript; available in PMC: 2019 Apr 27.

Published in final edited form as: J Mol Biol. 2018 Mar 21;430(9):1324–1335. doi: 10.1016/j.jmb.2018.03.009

Table 2.

Small-molecule NP-G2-044 X-ray data collection and refinement

Empirical formula	C42 H34 F6 N6 O5
Formula weight	816.75
Temperature	100(2) K
Wavelength	0.97915 (Å)
Crystal system	monoclinic
Space group	C2/c
Unit cell dimensions
a, b, c (Å)	35.240(7), 12.290(2), 19.970(4)
α β γ (°)	90.00, 118.13, 90.00
Volume	7627.4(3) (Å³)
Z	8
Density (calculated)	1.423
Absorption coefficient	0.40 mm-1
F(000)	3376
Crystal size	0.10, 0.05, 0.04 mm³
Theta range for data collection	1.81-30.32 (0)
Resolution range	15.5 to 1.0 Å
Index range	−34 < h < 34, −12 < k < 11, −20 < l < 19
Reflections collected	12379
Independent reflections	3792
Completeness to theta max = 30.32°	86.4 %
Absorption correction	Empirical
Refinement method	Full-matrix least-squares on F²
Data/restraints/parameters	3792/477/543
Goodness-of-fit on F2	1.202
Final R indices [I>2sigma(I)]	R1 =0.0464, wR2 =0.1212
R indices (all data)	R1 = 0.0478, wR2 =0.1224
Largest diff, peak and hole	0.30 and −0.35 e.Å⁻³