Data collection and structure determination

DO Dongyan Ouyang
KI Kumiko Ito-Miwa
DS Damien Simon
EY Eiki Yamashita
TK Takao Kondo
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X-ray diffraction data were collected on beamline BL44XU at SPring-8 (Harima, Japan). Crystals were mounted at 100 K under a cryostream, and diffraction images were recorded with an MX300-HE (Rayonix) or EIGER X 16M (DECTRIS) detector and processed using HKL2000 (40) and XDSGUI (41). Initial phases were obtained using molecular replacement with previously deposited structures [2GBL (42) or 7DYJ] and MOLREP (43). Refinement and modeling were conducted using Refmac5 (44) and COOT (45), respectively. The crystal structure of KaiC-ST was refined using reflections merged from two crystals that had only a 0.7% difference in lattice sizes (acrystal1 = 94.7 Å and ccrystal1 = 180.5 Å; acrystal2 = 94.6 Å and ccrystal2 = 181.8 Å) (table S1). The asymmetric unit for the P63 crystal contained a dimer of KaiC-ST and was arranged along a crystallographic threefold axis to form a hexamer. The KaiC-SE and KaiC-SV crystals also belonged to the P63 space group. KaiC-pSpT crystallized in the space group P212121 with a hexamer in the asymmetric unit, whereas KaiC-pST crystallized in the space group P21 with two hexamers in the asymmetric unit. Graphic representations were generated using PyMOL (Schrödinger). The statistics for data collection and refinement are listed in table S1.

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