SEQUENCE CORRESPONDS TO ISOFORM 2 OF SERINE/THREONINE-PROTEIN KINASE PAK 4, UNP ACCESSION CODE ...SEQUENCE CORRESPONDS TO ISOFORM 2 OF SERINE/THREONINE-PROTEIN KINASE PAK 4, UNP ACCESSION CODE O96013-2 PAK4_HUMAN. KINASE DOMAIN IS COMPLEXED WITH QKFTGLPRQW PEPTIDE. HOWEVER THE PEPTIDE IS NOT VISIBLE IN THE CRYSTAL STRUCTURE.
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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: 2.21 Å3/Da / 溶媒含有率: 44.22 %
結晶化
温度: 295 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 7.5 詳細: 0.1M Tris-HCl, 1.5M Na acetate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
解像度: 1.97→50 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.943 / SU B: 7.027 / SU ML: 0.104 / 交差検証法: THROUGHOUT / ESU R: 0.154 / ESU R Free: 0.148 / 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
0.22527
1301
5.1 %
RANDOM
Rwork
0.17844
-
-
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obs
0.18085
24298
99.63 %
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all
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25818
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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: 30.689 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.44 Å2
0 Å2
0 Å2
2-
-
-0.44 Å2
0 Å2
3-
-
-
0.88 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.97→50 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2313
0
0
239
2552
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.019
0.019
2402
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.014
1.989
3269
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.702
5
306
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.241
23.235
102
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.691
15
438
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.009
15
21
X-RAY DIFFRACTION
r_chiral_restr
0.14
0.2
375
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.021
1790
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: 1.971→2.022 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.277
84
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Rwork
0.222
1500
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obs
-
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96.94 %
精密化 TLS
手法: refined / Origin x: -19.0221 Å / Origin y: 9.8936 Å / Origin z: 7.404 Å