Ligand 9MI occupies density that is close to the position of H55 in its alternate conformation. The ...Ligand 9MI occupies density that is close to the position of H55 in its alternate conformation. The occupancies of the alternate conformations reflect the fact. In the fraction where the ligand is bound, reflected by the occupancy of the ligand, H55 is in the conformation facing outside of the distal side of the heme pocket, with the same occupancy as the bound ligand. When the ligand is not bound, H55 can occupy the inside conformation, also reflected by its occupancy.
-
実験情報
-
実験
実験
手法: X線回折 / 使用した結晶の数: 1
-
試料調製
結晶
マシュー密度: 2.24 Å3/Da / 溶媒含有率: 45.15 %
結晶化
温度: 277.15 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 6.5 / 詳細: MPEG 2000, ammonium sulfate, Na cacodylate
-
データ収集
回折
平均測定温度: 100 K / Serial crystal experiment: N
放射光源
由来: シンクロトロン / サイト: APS / ビームライン: 22-BM / 波長: 1 Å
検出器
タイプ: RAYONIX MX300-HS / 検出器: CCD / 日付: 2021年9月22日
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 1 Å / 相対比: 1
Reflection twin
タイプ
Crystal-ID
ID
Operator
Domain-ID
Fraction
pseudo-merohedral
1
1
H, K, L
1
0.6813
pseudo-merohedral
2
2
-H, -L, -K
2
0.3187
反射
解像度: 1.718→33.77 Å / Num. obs: 30039 / % possible obs: 99.4 % / 冗長度: 5 % / CC1/2: 0.996 / Rmerge(I) obs: 0.056 / Net I/σ(I): 31.2
解像度: 1.718→33.766 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.956 / SU B: 3.124 / SU ML: 0.057 / 交差検証法: THROUGHOUT / ESU R: 0.024 / ESU R Free: 0.023 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.1988
1466
4.88 %
Rwork
0.1589
28573
-
all
0.161
-
-
obs
-
30039
99.401 %
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK BULK SOLVENT