PDB-9yya: Macrophage Migration Inhibitory Factor 1 from Necator Americanus

基本情報

• 登録情報: データベース: PDB / ID: 9yya
• タイトル: Macrophage Migration Inhibitory Factor 1 from Necator Americanus
• 要素: Macrophage migration inhibitory factor
• キーワード: CYTOKINE / orthologue / helminth / parasite
• 機能・相同性: phenylpyruvate tautomerase activity / Macrophage migration inhibitory factor / Macrophage migration inhibitory factor (MIF) / Tautomerase/MIF superfamily / cytokine activity / extracellular space / Macrophage migration inhibitory factor
• 生物種: Necator americanus (あめりかこうちゅう)
• 手法: X線回折 / シンクロトロン / 分子置換 / 解像度: 2.098 Å
• データ登録者: Orkwis, J.A. / Lolis, E.J. / Manjula, R.

資金援助

1件

組織	認可番号	国
Not funded

• 引用: ジャーナル: To Be Published; タイトル: Helminth proteins recapitulate key structural motifs of MIF to facilitate immunomodulation of host receptors; 著者: Orkwis, J.A. / Manjula, R. / Lolis, E.J.

履歴

登録	2025年10月28日	登録サイト: RCSB / 処理サイト: RCSB
改定 1.0	2025年11月12日	Provider: repository / タイプ: Initial release

集合体

登録構造単位

A: Macrophage migration inhibitory factor

B: Macrophage migration inhibitory factor

C: Macrophage migration inhibitory factor

D: Macrophage migration inhibitory factor

E: Macrophage migration inhibitory factor

F: Macrophage migration inhibitory factor

G: Macrophage migration inhibitory factor

H: Macrophage migration inhibitory factor

I: Macrophage migration inhibitory factor

J: Macrophage migration inhibitory factor

K: Macrophage migration inhibitory factor

L: Macrophage migration inhibitory factor

概要:

• 155 kDa, 12 ポリマー

構成要素の詳細:

	分子量 (理論値)	分子数
合計 (水以外)	155,496	12
ポリマ－	155,496	12
非ポリマー	0	0
水	4,143	230

1

A: Macrophage migration inhibitory factor

B: Macrophage migration inhibitory factor

C: Macrophage migration inhibitory factor

概要:

• 登録者・ソフトウェアが定義した集合体
• 根拠: gel filtration
• 38.9 kDa, 3 ポリマー

構成要素の詳細:

	分子量 (理論値)	分子数
合計 (水以外)	38,874	3
ポリマ－	38,874	3
非ポリマー	0	0
水	54	3

対称操作:

タイプ	名称	対称操作	数
identity operation	1_555	x,y,z	1

計算値:

Buried area	7240 Å2
ΔGint	-30 kcal/mol
Surface area	13650 Å2
手法	PISA

2

D: Macrophage migration inhibitory factor

E: Macrophage migration inhibitory factor

F: Macrophage migration inhibitory factor

概要:

• 登録者・ソフトウェアが定義した集合体
• 38.9 kDa, 3 ポリマー

構成要素の詳細:

	分子量 (理論値)	分子数
合計 (水以外)	38,874	3
ポリマ－	38,874	3
非ポリマー	0	0
水	54	3

対称操作:

タイプ	名称	対称操作	数
identity operation	1_555	x,y,z	1

計算値:

Buried area	7240 Å2
ΔGint	-31 kcal/mol
Surface area	13540 Å2
手法	PISA

3

G: Macrophage migration inhibitory factor

H: Macrophage migration inhibitory factor

I: Macrophage migration inhibitory factor

概要:

• 登録者・ソフトウェアが定義した集合体
• 38.9 kDa, 3 ポリマー

構成要素の詳細:

	分子量 (理論値)	分子数
合計 (水以外)	38,874	3
ポリマ－	38,874	3
非ポリマー	0	0
水	54	3

対称操作:

タイプ	名称	対称操作	数
identity operation	1_555	x,y,z	1

計算値:

Buried area	7290 Å2
ΔGint	-31 kcal/mol
Surface area	13420 Å2
手法	PISA

4

J: Macrophage migration inhibitory factor

K: Macrophage migration inhibitory factor

L: Macrophage migration inhibitory factor

概要:

• 登録者・ソフトウェアが定義した集合体
• 38.9 kDa, 3 ポリマー

構成要素の詳細:

	分子量 (理論値)	分子数
合計 (水以外)	38,874	3
ポリマ－	38,874	3
非ポリマー	0	0
水	54	3

対称操作:

タイプ	名称	対称操作	数
identity operation	1_555	x,y,z	1

計算値:

Buried area	7280 Å2
ΔGint	-31 kcal/mol
Surface area	13210 Å2
手法	PISA

単位格子

Length a, b, c (Å)	124.632, 126.213, 155.766
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121

非結晶学的対称性 (NCS)

NCSドメイン:

ID	Ens-ID	詳細
1	1	A
2	1	A
3	2	A
4	2	A
5	3	A
6	3	A
7	4	A
8	4	A
9	5	A
10	5	A
11	6	A
12	6	A
13	7	A
14	7	A
15	8	A
16	8	A
17	9	A
18	9	A
19	10	A
20	10	A
21	11	A
22	11	A
23	12	A
24	12	A
25	13	A
26	13	A
27	14	A
28	14	A
29	15	A
30	15	A
31	16	A
32	16	A
33	17	A
34	17	A
35	18	A
36	18	A
37	19	A
38	19	A
39	20	A
40	20	A
41	21	A
42	21	A
43	22	A
44	22	A
45	23	A
46	23	A
47	24	A
48	24	A
49	25	A
50	25	A
51	26	A
52	26	A
53	27	A
54	27	A
55	28	A
56	28	A
57	29	A
58	29	A
59	30	A
60	30	A
61	31	A
62	31	A
63	32	A
64	32	A
65	33	A
66	33	A
67	34	A
68	34	A
69	35	A
70	35	A
71	36	A
72	36	A
73	37	A
74	37	A
75	38	A
76	38	A
77	39	A
78	39	A
79	40	A
80	40	A
81	41	A
82	41	A
83	42	A
84	42	A
85	43	A
86	43	A
87	44	A
88	44	A
89	45	A
90	45	A
91	46	A
92	46	A
93	47	A
94	47	A
95	48	A
96	48	A
97	49	A
98	49	A
99	50	A
100	50	A
101	51	A
102	51	A
103	52	A
104	52	A
105	53	A
106	53	A
107	54	A
108	54	A
109	55	A
110	55	A
111	56	A
112	56	A
113	57	A
114	57	A
115	58	A
116	58	A
117	59	A
118	59	A
119	60	A
120	60	A
121	61	A
122	61	A
123	62	A
124	62	A
125	63	A
126	63	A
127	64	A
128	64	A
129	65	A
130	65	A
131	66	A
132	66	A

NCSドメイン領域:

Dom-ID	Component-ID	Ens-ID	Auth asym-ID	Auth seq-ID
1	1	1	A	2 - 117
2	1	1	A	2 - 117
3	2	2	A	2 - 117
4	2	2	A	2 - 117
5	3	3	A	2 - 116
6	3	3	A	2 - 116
7	4	4	A	2 - 117
8	4	4	A	2 - 117
9	5	5	A	2 - 117
10	5	5	A	2 - 117
11	6	6	A	2 - 118
12	6	6	A	2 - 118
13	7	7	A	2 - 118
14	7	7	A	2 - 118
15	8	8	A	2 - 117
16	8	8	A	2 - 117
17	9	9	A	2 - 118
18	9	9	A	2 - 118
19	10	10	A	2 - 116
20	10	10	A	2 - 116
21	11	11	A	2 - 118
22	11	11	A	2 - 118
23	12	12	A	2 - 119
24	12	12	A	2 - 119
25	13	13	A	2 - 116
26	13	13	A	2 - 116
27	14	14	A	2 - 119
28	14	14	A	2 - 119
29	15	15	A	2 - 119
30	15	15	A	2 - 119
31	16	16	A	2 - 117
32	16	16	A	2 - 117
33	17	17	A	2 - 117
34	17	17	A	2 - 117
35	18	18	A	2 - 119
36	18	18	A	2 - 119
37	19	19	A	2 - 117
38	19	19	A	2 - 117
39	20	20	A	2 - 116
40	20	20	A	2 - 116
41	21	21	A	2 - 117
42	21	21	A	2 - 117
43	22	22	A	2 - 116
44	22	22	A	2 - 116
45	23	23	A	2 - 119
46	23	23	A	2 - 119
47	24	24	A	2 - 119
48	24	24	A	2 - 119
49	25	25	A	2 - 117
50	25	25	A	2 - 117
51	26	26	A	2 - 117
52	26	26	A	2 - 117
53	27	27	A	2 - 119
54	27	27	A	2 - 119
55	28	28	A	2 - 117
56	28	28	A	2 - 117
57	29	29	A	2 - 116
58	29	29	A	2 - 116
59	30	30	A	2 - 117
60	30	30	A	2 - 117
61	31	31	A	2 - 116
62	31	31	A	2 - 116
63	32	32	A	2 - 116
64	32	32	A	2 - 116
65	33	33	A	2 - 116
66	33	33	A	2 - 116
67	34	34	A	2 - 116
68	34	34	A	2 - 116
69	35	35	A	2 - 116
70	35	35	A	2 - 116
71	36	36	A	2 - 116
72	36	36	A	2 - 116
73	37	37	A	2 - 117
74	37	37	A	2 - 117
75	38	38	A	2 - 116
76	38	38	A	2 - 116
77	39	39	A	2 - 119
78	39	39	A	2 - 119
79	40	40	A	2 - 117
80	40	40	A	2 - 117
81	41	41	A	2 - 117
82	41	41	A	2 - 117
83	42	42	A	2 - 119
84	42	42	A	2 - 119
85	43	43	A	2 - 117
86	43	43	A	2 - 117
87	44	44	A	2 - 116
88	44	44	A	2 - 116
89	45	45	A	2 - 117
90	45	45	A	2 - 117
91	46	46	A	2 - 117
92	46	46	A	2 - 117
93	47	47	A	2 - 117
94	47	47	A	2 - 117
95	48	48	A	2 - 119
96	48	48	A	2 - 119
97	49	49	A	2 - 117
98	49	49	A	2 - 117
99	50	50	A	2 - 116
100	50	50	A	2 - 116
101	51	51	A	2 - 117
102	51	51	A	2 - 117
103	52	52	A	2 - 118
104	52	52	A	2 - 118
105	53	53	A	2 - 117
106	53	53	A	2 - 117
107	54	54	A	2 - 118
108	54	54	A	2 - 118
109	55	55	A	2 - 116
110	55	55	A	2 - 116
111	56	56	A	2 - 118
112	56	56	A	2 - 118
113	57	57	A	2 - 117
114	57	57	A	2 - 117
115	58	58	A	2 - 118
116	58	58	A	2 - 118
117	59	59	A	2 - 116
118	59	59	A	2 - 116
119	60	60	A	2 - 118
120	60	60	A	2 - 118
121	61	61	A	2 - 117
122	61	61	A	2 - 117
123	62	62	A	2 - 116
124	62	62	A	2 - 116
125	63	63	A	2 - 117
126	63	63	A	2 - 117
127	64	64	A	2 - 116
128	64	64	A	2 - 116
129	65	65	A	2 - 118
130	65	65	A	2 - 118
131	66	66	A	2 - 116
132	66	66	A	2 - 116

NCSアンサンブル:

ID	詳細
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90
46	Local NCS retraints between domains: 91 92
47	Local NCS retraints between domains: 93 94
48	Local NCS retraints between domains: 95 96
49	Local NCS retraints between domains: 97 98
50	Local NCS retraints between domains: 99 100
51	Local NCS retraints between domains: 101 102
52	Local NCS retraints between domains: 103 104
53	Local NCS retraints between domains: 105 106
54	Local NCS retraints between domains: 107 108
55	Local NCS retraints between domains: 109 110
56	Local NCS retraints between domains: 111 112
57	Local NCS retraints between domains: 113 114
58	Local NCS retraints between domains: 115 116
59	Local NCS retraints between domains: 117 118
60	Local NCS retraints between domains: 119 120
61	Local NCS retraints between domains: 121 122
62	Local NCS retraints between domains: 123 124
63	Local NCS retraints between domains: 125 126
64	Local NCS retraints between domains: 127 128
65	Local NCS retraints between domains: 129 130
66	Local NCS retraints between domains: 131 132

要素

#1: タンパク質

A B C D E F G H I J K L
Macrophage migration inhibitory factor

詳細:

分子量: 12957.979 Da / 分子数: 12 / 由来タイプ: 組換発現 / 詳細: Helminth
由来: (組換発現) Necator americanus (あめりかこうちゅう)
遺伝子: Necator_chrV.g17532, NECAME_06445, RB195_012742 / プラスミド: pRSET_A / 詳細 (発現宿主): GeneArt
発現宿主: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (大腸菌)
株 (発現宿主): BL21(DE3) / Variant (発現宿主): Gold / 参照: UniProt: W2TWH5

#2: 水

ChemComp-HOH / water

詳細:

分子量: 18.015 Da / 分子数: 230 / 由来タイプ: 天然 / 式: H₂O

• Has protein modification: N

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: 3.94 ų/Da / 溶媒含有率: 68.84 %
• 結晶化: 温度: 298.15 K / 手法: 蒸気拡散法, ハンギングドロップ法 / 詳細: 60 %v/v Tacsimate (Precipitant) / Temp details: Ambient

データ収集

• 回折: 平均測定温度: 100 K / Ambient temp details: Cryogenic / Serial crystal experiment: N
• 放射光源: 由来: シンクロトロン / サイト: NSLS-II / ビームライン: 17-ID-1 / 波長: 0.920105 Å
• 検出器: タイプ: DECTRIS EIGER X 16M / 検出器: PIXEL / 日付: 2023年5月25日
• 放射: モノクロメーター: Si(111) / 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: 0.920105 Å / 相対比: 1
• 反射: 解像度: 2.098→98.255 Å / Num. obs: 143699 / % possible obs: 99.9 % / 冗長度: 5.7 % / CC_1/2: 0.995 / R_merge(I) obs: 0.146 / R_rim(I) all: 0.161 / Net I/σ(I): 7.4
• 反射 シェル: 解像度: 2.098→2.134 Å / 冗長度: 5.7 % / R_merge(I) obs: 2.078 / Mean I/σ(I) obs: 1 / Num. unique obs: 7143 / CC_1/2: 0.345 / R_rim(I) all: 2.29 / % possible all: 100

解析

ソフトウェア

名称	バージョン	分類
REFMAC	5.8.0419	精密化
autoPROC	1.0.5	data processing
XDS	Jan 10, 2022	データ削減
Aimless	0.7.7	データスケーリング
PHASER	2.0.8	位相決定

精密化

構造決定の手法: 分子置換 / 解像度: 2.098→98.255 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.936 / SU B: 11.912 / SU ML: 0.132 / 交差検証法: FREE R-VALUE / ESU R: 0.232 / ESU R Free: 0.146 / 詳細: Hydrogens have been added in their riding positions

	Rfactor	反射数	%反射
Rfree	0.2397	7180	5.009 %
Rwork	0.1976	136166	-
all	0.2	-	-
obs	-	143346	99.695 %

• 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

原子変位パラメータ

B_iso mean: 43.583 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	1.013 Å2	0 Å2	-0 Å2
2-	-	-1.54 Å2	0 Å2
3-	-	-	0.527 Å2

精密化ステップ

サイクル: LAST / 解像度: 2.098→98.255 Å

	タンパク質	核酸	リガンド	溶媒	全体
原子数	10838	0	0	230	11068

拘束条件

Refine-ID	タイプ	Dev ideal	Dev ideal target	数
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.012	10994
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	11085
X-RAY DIFFRACTION	r_angle_refined_deg	1.686	1.654	14920
X-RAY DIFFRACTION	r_angle_other_deg	0.517	1.569	25548
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.963	5	1395
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	7.724	5	72
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.5	10	2007
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	16.714	10	444
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	1842
X-RAY DIFFRACTION	r_chiral_restr_other	0.032	0.2	12
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	12605
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2223
X-RAY DIFFRACTION	r_nbd_refined	0.208	0.2	1987
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.202	0.2	9723
X-RAY DIFFRACTION	r_nbtor_refined	0.161	0.2	5562
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.084	0.2	6167
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.142	0.2	241
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.174	0.2	21
X-RAY DIFFRACTION	r_nbd_other	0.221	0.2	92
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.127	0.2	16
X-RAY DIFFRACTION	r_mcbond_it	8.317	2.873	5616
X-RAY DIFFRACTION	r_mcbond_other	8.312	2.873	5616
X-RAY DIFFRACTION	r_mcangle_it	11.271	5.155	6999
X-RAY DIFFRACTION	r_mcangle_other	11.271	5.155	7000
X-RAY DIFFRACTION	r_scbond_it	10.314	3.228	5378
X-RAY DIFFRACTION	r_scbond_other	10.313	3.229	5379
X-RAY DIFFRACTION	r_scangle_it	14.362	5.786	7921
X-RAY DIFFRACTION	r_scangle_other	14.361	5.786	7922
X-RAY DIFFRACTION	r_lrange_it	17.615	36.077	43341
X-RAY DIFFRACTION	r_lrange_other	17.543	36.008	43262
X-RAY DIFFRACTION	r_rigid_bond_restr	5.304	3	22079
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.066	0.05	3465
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.077	0.05	3441
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.064	0.05	3471
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.08	0.05	3417
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.081	0.05	3463
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.08	0.05	3516
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.078	0.05	3512
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.08	0.05	3439
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.07	0.05	3527
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.071	0.05	3426
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.082	0.05	3476
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.056	0.05	3566
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.074	0.05	3426
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.052	0.05	3566
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.075	0.05	3530
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.061	0.05	3474
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.063	0.05	3485
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.053	0.05	3559
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.053	0.05	3501
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.064	0.05	3449
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.051	0.05	3503
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.086	0.05	3404
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.051	0.05	3562
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.063	0.05	3550
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.066	0.05	3481
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.074	0.05	3464
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.034	0.05	3580
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.062	0.05	3490
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.066	0.05	3438
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.041	0.05	3528
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.087	0.05	3383
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.088	0.05	3429
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.083	0.05	3440
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.065	0.05	3480
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.084	0.05	3403
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.075	0.05	3462
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.076	0.05	3439
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.086	0.05	3415
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.062	0.05	3535
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.066	0.05	3464
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.08	0.05	3440
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.05	0.05	3560
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.066	0.05	3475
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.071	0.05	3423
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.051	0.05	3502
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.066	0.05	3502
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.075	0.05	3481
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.064	0.05	3541
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.063	0.05	3509
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.074	0.05	3438
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.054	0.05	3510
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.071	0.05	3529
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.063	0.05	3468
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.054	0.05	3561
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.071	0.05	3444
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.063	0.05	3518
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.074	0.05	3453
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.066	0.05	3531
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.069	0.05	3451
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.078	0.05	3498
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.058	0.05	3486
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.065	0.05	3439
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.04	0.05	3525
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.064	0.05	3456
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.06	0.05	3531
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.068	0.05	3443

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	タイプ	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.06595	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.06595	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.07715	0.05009
2	4	A	X-RAY DIFFRACTION	Local ncs	0.07715	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.06412	0.0501
3	6	A	X-RAY DIFFRACTION	Local ncs	0.06412	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.08028	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.08028	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.08131	0.0501
5	10	A	X-RAY DIFFRACTION	Local ncs	0.08131	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.08014	0.0501
6	12	A	X-RAY DIFFRACTION	Local ncs	0.08014	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.07769	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.07769	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.07953	0.05009
8	16	A	X-RAY DIFFRACTION	Local ncs	0.07953	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.07046	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.07046	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.07071	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.07071	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.08166	0.0501
11	22	A	X-RAY DIFFRACTION	Local ncs	0.08166	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.05616	0.0501
12	24	A	X-RAY DIFFRACTION	Local ncs	0.05616	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.07404	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.07404	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.05153	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.05153	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.07477	0.0501
15	30	A	X-RAY DIFFRACTION	Local ncs	0.07477	0.0501
16	31	A	X-RAY DIFFRACTION	Local ncs	0.0607	0.0501
16	32	A	X-RAY DIFFRACTION	Local ncs	0.0607	0.0501
17	33	A	X-RAY DIFFRACTION	Local ncs	0.06274	0.0501
17	34	A	X-RAY DIFFRACTION	Local ncs	0.06274	0.0501
18	35	A	X-RAY DIFFRACTION	Local ncs	0.05314	0.0501
18	36	A	X-RAY DIFFRACTION	Local ncs	0.05314	0.0501
19	37	A	X-RAY DIFFRACTION	Local ncs	0.05293	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.05293	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.06434	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.06434	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.05114	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.05114	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.08568	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.08568	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.05148	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.05148	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.06317	0.0501
24	48	A	X-RAY DIFFRACTION	Local ncs	0.06317	0.0501
25	49	A	X-RAY DIFFRACTION	Local ncs	0.0661	0.0501
25	50	A	X-RAY DIFFRACTION	Local ncs	0.0661	0.0501
26	51	A	X-RAY DIFFRACTION	Local ncs	0.07405	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.07405	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.03404	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.03404	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.06206	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.06206	0.0501
29	57	A	X-RAY DIFFRACTION	Local ncs	0.06589	0.0501
29	58	A	X-RAY DIFFRACTION	Local ncs	0.06589	0.0501
30	59	A	X-RAY DIFFRACTION	Local ncs	0.04109	0.0501
30	60	A	X-RAY DIFFRACTION	Local ncs	0.04109	0.0501
31	61	A	X-RAY DIFFRACTION	Local ncs	0.08679	0.05009
31	62	A	X-RAY DIFFRACTION	Local ncs	0.08679	0.05009
32	63	A	X-RAY DIFFRACTION	Local ncs	0.08801	0.0501
32	64	A	X-RAY DIFFRACTION	Local ncs	0.08801	0.0501
33	65	A	X-RAY DIFFRACTION	Local ncs	0.08279	0.0501
33	66	A	X-RAY DIFFRACTION	Local ncs	0.08279	0.0501
34	67	A	X-RAY DIFFRACTION	Local ncs	0.06527	0.0501
34	68	A	X-RAY DIFFRACTION	Local ncs	0.06527	0.0501
35	69	A	X-RAY DIFFRACTION	Local ncs	0.0843	0.05009
35	70	A	X-RAY DIFFRACTION	Local ncs	0.0843	0.05009
36	71	A	X-RAY DIFFRACTION	Local ncs	0.07541	0.0501
36	72	A	X-RAY DIFFRACTION	Local ncs	0.07541	0.0501
37	73	A	X-RAY DIFFRACTION	Local ncs	0.07602	0.05009
37	74	A	X-RAY DIFFRACTION	Local ncs	0.07602	0.05009
38	75	A	X-RAY DIFFRACTION	Local ncs	0.08554	0.05009
38	76	A	X-RAY DIFFRACTION	Local ncs	0.08554	0.05009
39	77	A	X-RAY DIFFRACTION	Local ncs	0.06245	0.0501
39	78	A	X-RAY DIFFRACTION	Local ncs	0.06245	0.0501
40	79	A	X-RAY DIFFRACTION	Local ncs	0.06551	0.0501
40	80	A	X-RAY DIFFRACTION	Local ncs	0.06551	0.0501
41	81	A	X-RAY DIFFRACTION	Local ncs	0.07952	0.05009
41	82	A	X-RAY DIFFRACTION	Local ncs	0.07952	0.05009
42	83	A	X-RAY DIFFRACTION	Local ncs	0.05024	0.0501
42	84	A	X-RAY DIFFRACTION	Local ncs	0.05024	0.0501
43	85	A	X-RAY DIFFRACTION	Local ncs	0.06559	0.0501
43	86	A	X-RAY DIFFRACTION	Local ncs	0.06559	0.0501
44	87	A	X-RAY DIFFRACTION	Local ncs	0.0709	0.05009
44	88	A	X-RAY DIFFRACTION	Local ncs	0.0709	0.05009
45	89	A	X-RAY DIFFRACTION	Local ncs	0.05057	0.0501
45	90	A	X-RAY DIFFRACTION	Local ncs	0.05057	0.0501
46	91	A	X-RAY DIFFRACTION	Local ncs	0.06554	0.0501
46	92	A	X-RAY DIFFRACTION	Local ncs	0.06554	0.0501
47	93	A	X-RAY DIFFRACTION	Local ncs	0.07534	0.0501
47	94	A	X-RAY DIFFRACTION	Local ncs	0.07534	0.0501
48	95	A	X-RAY DIFFRACTION	Local ncs	0.06401	0.0501
48	96	A	X-RAY DIFFRACTION	Local ncs	0.06401	0.0501
49	97	A	X-RAY DIFFRACTION	Local ncs	0.06338	0.0501
49	98	A	X-RAY DIFFRACTION	Local ncs	0.06338	0.0501
50	99	A	X-RAY DIFFRACTION	Local ncs	0.07367	0.0501
50	100	A	X-RAY DIFFRACTION	Local ncs	0.07367	0.0501
51	101	A	X-RAY DIFFRACTION	Local ncs	0.05395	0.0501
51	102	A	X-RAY DIFFRACTION	Local ncs	0.05395	0.0501
52	103	A	X-RAY DIFFRACTION	Local ncs	0.07094	0.0501
52	104	A	X-RAY DIFFRACTION	Local ncs	0.07094	0.0501
53	105	A	X-RAY DIFFRACTION	Local ncs	0.06308	0.05009
53	106	A	X-RAY DIFFRACTION	Local ncs	0.06308	0.05009
54	107	A	X-RAY DIFFRACTION	Local ncs	0.05394	0.0501
54	108	A	X-RAY DIFFRACTION	Local ncs	0.05394	0.0501
55	109	A	X-RAY DIFFRACTION	Local ncs	0.07098	0.0501
55	110	A	X-RAY DIFFRACTION	Local ncs	0.07098	0.0501
56	111	A	X-RAY DIFFRACTION	Local ncs	0.06341	0.0501
56	112	A	X-RAY DIFFRACTION	Local ncs	0.06341	0.0501
57	113	A	X-RAY DIFFRACTION	Local ncs	0.07359	0.05009
57	114	A	X-RAY DIFFRACTION	Local ncs	0.07359	0.05009
58	115	A	X-RAY DIFFRACTION	Local ncs	0.06624	0.0501
58	116	A	X-RAY DIFFRACTION	Local ncs	0.06624	0.0501
59	117	A	X-RAY DIFFRACTION	Local ncs	0.06859	0.0501
59	118	A	X-RAY DIFFRACTION	Local ncs	0.06859	0.0501
60	119	A	X-RAY DIFFRACTION	Local ncs	0.07806	0.0501
60	120	A	X-RAY DIFFRACTION	Local ncs	0.07806	0.0501
61	121	A	X-RAY DIFFRACTION	Local ncs	0.05767	0.0501
61	122	A	X-RAY DIFFRACTION	Local ncs	0.05767	0.0501
62	123	A	X-RAY DIFFRACTION	Local ncs	0.06531	0.05009
62	124	A	X-RAY DIFFRACTION	Local ncs	0.06531	0.05009
63	125	A	X-RAY DIFFRACTION	Local ncs	0.03967	0.0501
63	126	A	X-RAY DIFFRACTION	Local ncs	0.03967	0.0501
64	127	A	X-RAY DIFFRACTION	Local ncs	0.06442	0.0501
64	128	A	X-RAY DIFFRACTION	Local ncs	0.06442	0.0501
65	129	A	X-RAY DIFFRACTION	Local ncs	0.0604	0.0501
65	130	A	X-RAY DIFFRACTION	Local ncs	0.0604	0.0501
66	131	A	X-RAY DIFFRACTION	Local ncs	0.06797	0.0501
66	132	A	X-RAY DIFFRACTION	Local ncs	0.06797	0.0501

LS精密化 シェル

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

解像度 (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Rfactor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WRfactor Rwork
2.098-2.152	0.325	513	0.3	9853	0.301	10528	0.918	0.933	98.4612	0.301
2.152-2.211	0.312	500	0.266	9633	0.268	10270	0.927	0.951	98.666	0.265
2.211-2.276	0.292	463	0.253	9463	0.255	9980	0.941	0.956	99.4589	0.25
2.276-2.346	0.293	504	0.231	9217	0.235	9722	0.946	0.964	99.9897	0.227
2.346-2.422	0.275	470	0.229	8930	0.231	9401	0.948	0.966	99.9894	0.221
2.422-2.507	0.264	418	0.211	8686	0.214	9105	0.953	0.972	99.989	0.2
2.507-2.602	0.25	504	0.192	8328	0.196	8832	0.962	0.978	100	0.178
2.602-2.708	0.24	412	0.185	8047	0.188	8460	0.963	0.98	99.9882	0.169
2.708-2.828	0.263	418	0.188	7720	0.192	8140	0.957	0.979	99.9754	0.171
2.828-2.966	0.231	387	0.175	7395	0.178	7782	0.965	0.981	100	0.159
2.966-3.127	0.244	391	0.161	7024	0.165	7419	0.964	0.984	99.9461	0.15
3.127-3.316	0.223	374	0.164	6662	0.167	7046	0.967	0.983	99.8581	0.16
3.316-3.545	0.204	337	0.16	6252	0.162	6601	0.974	0.984	99.8182	0.163
3.545-3.828	0.203	286	0.162	5886	0.164	6185	0.976	0.985	99.7898	0.169
3.828-4.193	0.225	269	0.18	5431	0.183	5711	0.97	0.981	99.8074	0.195
4.193-4.687	0.169	227	0.161	4942	0.161	5174	0.983	0.984	99.9034	0.19
4.687-5.41	0.226	232	0.192	4376	0.193	4617	0.973	0.98	99.8051	0.23
5.41-6.621	0.268	237	0.225	3680	0.228	3917	0.961	0.972	100	0.265
6.621-9.342	0.24	142	0.21	2942	0.212	3085	0.966	0.972	99.9676	0.259
9.342-98.255	0.305	96	0.35	1700	0.348	1811	0.935	0.931	99.1717	0.781

精密化 TLS

手法: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.9367	-0.0225	0.9515	1.2461	-0.3479	1.5379	0.0335	0.111	-0.1871	-0.0687	-0.0277	-0.1749	0.2397	0.0545	-0.0058	0.0479	0.0081	0.0175	0.0866	0.003	0.0558	3.3538	-45.6962	17.8677
2	2.2362	-0.1653	-1.0242	1.2588	0.0348	1.6957	-0.0267	0.0835	0.0988	-0.0096	0.0058	0.0969	-0.1591	-0.0466	0.0209	0.0281	-0.014	-0.0126	0.0578	0.0068	0.0172	-3.9763	-26.7132	21.2639
3	1.0896	1.0842	-0.1015	3.2204	-0.5324	0.4994	0.0318	-0.1638	-0.0008	0.3628	-0.0262	-0.0178	-0.0535	0.0035	-0.0056	0.064	0.0082	-0.0176	0.0772	-0.0076	0.0278	0.1103	-39.0434	37.3481
4	1.1187	-0.6239	0.3734	3.1779	-0.0121	1.3432	0.1483	-0.2174	-0.0968	0.3356	0.0251	-0.0653	0.3893	-0.0663	-0.1734	0.2104	-0.0215	-0.1124	0.0791	-0.0215	0.0982	16.5802	-11.0692	53.7092
5	1.8663	1.5727	-0.1592	2.4028	-0.1241	1.2146	0.0294	0.1882	-0.0375	-0.1586	0.1167	0.0359	0.0293	0.056	-0.1462	0.0617	0.03	-0.043	0.0899	-0.0704	0.0759	20.9501	-4.5597	34.6013
6	0.6274	0.4479	0.1834	1.1354	0.9701	3.2045	0.1103	0.072	-0.194	0.0673	0.1101	-0.4238	0.1978	0.4521	-0.2204	0.1541	0.0947	-0.1043	0.1635	-0.0876	0.2378	36.4202	-9.0472	47.6587
7	1.1594	-0.0464	0.062	2.0124	-0.8985	1.4401	0.0383	-0.1668	0.1576	0.0519	0.0616	-0.1482	-0.2062	0.1783	-0.0999	0.1097	-0.0132	0.0766	0.1931	-0.0502	0.0868	38.1748	-10.2382	3.9645
8	1.0534	0.1499	-0.0197	1.2265	0.7838	2.3103	0.0468	0.0792	0.1968	-0.025	0.0439	0.1767	-0.3034	-0.1816	-0.0907	0.0922	0.0291	0.0708	0.1611	0.0654	0.1113	18.8403	-13.1385	-2.7308
9	3.0868	0.0817	-1.0746	0.3829	0.0227	1.4319	0.069	-0.0112	-0.1427	-0.0048	0.0018	-0.0117	0.1078	-0.0012	-0.0707	0.0369	0.0027	0.0059	0.1362	0.0286	0.0555	30.9245	-29.5462	0.6731
10	1.0971	0.116	0.145	1.3426	-0.6172	3.2581	0.0069	0.0447	0.2483	-0.0042	0.0999	-0.0347	-0.3101	0.0531	-0.1067	0.1026	-0.07	0.0383	0.1777	-0.0186	0.1458	38.1114	40.7965	45.3868
11	1.2543	0.7528	0.3959	3.304	0.8221	1.2689	0.0195	0.0234	-0.1195	0.1874	0.1238	-0.3927	0.0801	0.3674	-0.1433	0.0601	-0.0347	0.0185	0.3275	-0.085	0.1605	49.5026	23.7547	41.4702
12	2.9413	-0.3952	-1.0203	1.3431	0.4229	1.42	-0.0649	0.3136	-0.1793	-0.2642	0.1105	-0.0156	-0.0321	0.0865	-0.0457	0.1279	-0.0804	0.0505	0.2418	-0.0157	0.0619	33.6384	28.7322	29.0513

• 精密化 TLSグループ: Selection: ALL