- PDB-3cwq: Crystal structure of chromosome partitioning protein (ParA) in co... -
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基本情報
登録情報
データベース: PDB / ID: 3cwq
タイトル
Crystal structure of chromosome partitioning protein (ParA) in complex with ADP from Synechocystis sp. Northeast Structural Genomics Consortium Target SgR89
要素
ParA family chromosome partitioning protein
キーワード
STRUCTURAL GENOMICS (構造ゲノミクス) / UNKNOWN FUNCTION / alpha-beta protein / PSI-2 / Protein Structure Initiative / Northeast Structural Genomics Consortium / NESG
温度: 277 K / 手法: microbatch under oil / pH: 7.5 詳細: Protein solution: 10 mM Tris-HCl pH 7.5, 100 Sodium chloride, 5 mM DTT. Resevoir solution: 25% Ethylene glycol, MICROBATCH UNDER OIL, temperature 277K
解像度: 2.47→2.54 Å / 冗長度: 6.3 % / Rmerge(I) obs: 0.22 / Mean I/σ(I) obs: 6.96 / Rsym value: 0.155 / % possible all: 90.7
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0003
精密化
ADSC
Quantum
データ収集
DENZO
データ削減
SCALEPACK
データスケーリング
SnB
位相決定
SOLVE
位相決定
RESOLVE
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2.47→29.62 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.889 / SU B: 25.339 / SU ML: 0.253 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.563 / ESU R Free: 0.318 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: The Friedel pairs were used in phasing. Program CNS 1.2 has also been used in refinement.
Rfactor
反射数
%反射
Selection details
Rfree
0.28173
842
5.1 %
RANDOM
Rwork
0.22069
-
-
-
obs
0.22368
15781
100 %
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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: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 44.621 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-4.83 Å2
0 Å2
0 Å2
2-
-
-7.08 Å2
0 Å2
3-
-
-
11.91 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.47→29.62 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3074
0
54
39
3167
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.031
0.022
3190
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.669
1.993
4338
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.969
5
400
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.472
24.426
122
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
23.585
15
550
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.947
15
18
X-RAY DIFFRACTION
r_chiral_restr
0.167
0.2
509
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
2327
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.274
0.2
1533
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.333
0.2
2177
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.212
0.2
117
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
0.308
0.2
13
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.232
0.2
2
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
1.36
1.5
2080
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.089
2
3219
X-RAY DIFFRACTION
r_scbond_it
3.351
3
1306
X-RAY DIFFRACTION
r_scangle_it
4.931
4.5
1119
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: 2.47→2.537 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.383
48
-
Rwork
0.274
788
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 74.1905 Å / Origin y: 38.4644 Å / Origin z: 65.5746 Å