THIS PROTEIN CONSISTS OF UNP RESIDUES 1-2 AND 23-503. DUE TO A DELETION OF UNP RESIDUES 3-22, ...THIS PROTEIN CONSISTS OF UNP RESIDUES 1-2 AND 23-503. DUE TO A DELETION OF UNP RESIDUES 3-22, RESIDUES 21-22 (MET ALA) CORRESPONDING TO UNP RESIDUE 1-2.
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.35 Å3/Da / 溶媒含有率: 47.64 %
結晶化
温度: 298 K / 手法: microbatch under oil / pH: 6 詳細: PEG 3350, sodium malonate, pH 6.0, microbatch under oil, temperature 298K
解像度: 2.602→65.27 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.926 / SU B: 35.644 / SU ML: 0.343 / 交差検証法: THROUGHOUT / ESU R: 2.329 / ESU R Free: 0.394 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
反射数
%反射
Selection details
Rfree
0.29814
819
5 %
RANDOM
Rwork
0.21999
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-
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obs
0.22355
15432
98.39 %
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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
原子変位パラメータ
Biso mean: 93.672 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.09 Å2
0 Å2
0 Å2
2-
-
-0.05 Å2
0 Å2
3-
-
-
-0.04 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.602→65.27 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3749
0
43
6
3798
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.02
3891
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.998
2
5277
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.541
5
463
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.998
23.879
165
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.75
15
703
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.884
15
22
X-RAY DIFFRACTION
r_chiral_restr
0.101
0.2
580
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
2902
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 2.602→2.669 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.435
44
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Rwork
0.291
1044
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obs
-
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97.49 %
精密化 TLS
手法: refined / Origin x: 19.7251 Å / Origin y: 23.9985 Å / Origin z: -13.4491 Å