title: Crystallization and preliminary neutron diffraction studies of HIV-1 protease cocrystallized with inhibitor KNI-272.
abstract: This paper reports the crystallization and preliminary neutron diffraction measurements of HIV-1 protease, a potential target for anti-HIV therapy, complexed with an inhibitor (KNI-272). The aim of this neutron diffraction study is to obtain structural information about the H atoms and to determine the protonation states of the residues within the active site. The crystal was grown to a size of 1.4 mm(3) by repeated macroseeding and a slow-cooling method using a two-liquid system. Neutron diffraction data were collected at room temperature using a BIX-4 diffractometer at the JRR-3 research reactor of the Japan Atomic Energy Agency (JAEA). The data set was integrated and scaled to 2.3 A resolution in space group P2(1)2(1)2, with unit-cell parameters a = 59.5, b = 87.4, c = 46.8 A.
authors.affiliation: Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan.
authors.forename: Hiroyoshi
authors.initials: H
authors.lastname: Matsumura
authors.forename: Motoyasu
authors.initials: M
authors.lastname: Adachi
authors.forename: Shigeru
authors.initials: S
authors.lastname: Sugiyama
authors.forename: Shino
authors.initials: S
authors.lastname: Okada
authors.forename: Megumi
authors.initials: M
authors.lastname: Yamakami
authors.forename: Taro
authors.initials: T
authors.lastname: Tamada
authors.forename: Koushi
authors.initials: K
authors.lastname: Hidaka
authors.forename: Yoshio
authors.initials: Y
authors.lastname: Hayashi
authors.forename: Tooru
authors.initials: T
authors.lastname: Kimura
authors.forename: Yoshiaki
authors.initials: Y
authors.lastname: Kiso
authors.forename: Tomoya
authors.initials: T
authors.lastname: Kitatani
authors.forename: Sho
authors.initials: S
authors.lastname: Maki
authors.forename: Hiroshi Y
authors.initials: HY
authors.lastname: Yoshikawa
authors.forename: Hiroaki
authors.initials: H
authors.lastname: Adachi
authors.forename: Kazufumi
authors.initials: K
authors.lastname: Takano
authors.forename: Satoshi
authors.initials: S
authors.lastname: Murakami
authors.forename: Tsuyoshi
authors.initials: T
authors.lastname: Inoue
authors.forename: Ryota
authors.initials: R
authors.lastname: Kuroki
authors.forename: Yusuke
authors.initials: Y
authors.lastname: Mori
mesh_terms: D000595:Amino Acid Sequence; D003460:Crystallization / Q000379:methods*; D018360:Crystallography, X-Ray; D016333:HIV Protease / Q000737:chemistry*; D017320:HIV Protease Inhibitors / Q000737:chemistry*; D006801:Humans; D008969:Molecular Sequence Data; D033363:Neutron Diffraction; D009842:Oligopeptides / Q000737:chemistry*
chemical_list: D017320:HIV Protease Inhibitors; D009842:Oligopeptides; D016333:HIV Protease; C514803:p16 protease, Human immunodeficiency virus 1; C077822:kynostatin 272