Table 5.

Refinement statistics of both crystal forms

Data	Crystal form I (P4122)	Crystal form II (C2)
No. of non-hydrogen atoms	965	992
No. of water molecules	96	109
Final crystallographic parameters
Resolution range, Å	6.0–1.9	20.0–1.8
No. of reflections, (|F| > 2σ)	11,639	11,482
R-factors, %	20.5	21.9
Free R-factors, %	28.9	26.1
〈B〉, Å2
All atoms	45.0	25.5
All protein atoms	43.1	24.9
Protein backbone atoms	40.7	23.5
Protein side-chain atoms	45.9	26.5
Water atoms	63.6	31.4
rms deviations from ideal geometry
Bond lengths, Å	0.012	0.011
Bond angles, °	1.55	1.68

R-factor = 100 × Σ_hkl∥F_o(hkl)| − |F_c(hkl)∥/Σ_hkl|F_o(hkl)|. Free R-factor (R_free) = Σ_hkl∥F_o(hkl, test)| − |F_c(hkl, test))∥/Σ_hkl|F_o(hkl, test))|.