PDB-9axe: Cryo-EM reconstruction of a Staphylococcus aureus oleate hydratas...

基本情報

• 登録情報: データベース: PDB / ID: 9axe
• タイトル: Cryo-EM reconstruction of a Staphylococcus aureus oleate hydratase (OhyA) assembly of dimers bound to a liposome
• 要素: Oleate hydratase
• キーワード: HYDROLASE / oleate hydratase / phospholipids / peripheral membrane protein / OhyA
• 機能・相同性: oleate hydratase / oleate hydratase activity / Oleate hydratase / MCRA family / FAD binding / fatty acid metabolic process / FAD/NAD(P)-binding domain superfamily / Myosin-cross-reactive antigen
• 生物種: Staphylococcus aureus (黄色ブドウ球菌)
• 手法: 電子顕微鏡法 / 単粒子再構成法 / クライオ電子顕微鏡法 / 解像度: 3.1 Å
• データ登録者: Oldham, M.L. / Qayyum, M.Z. / Radka, C.D.

資金援助

米国, 1件

組織	認可番号	国
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	AI166116-03	米国

• 引用: ジャーナル: J Struct Biol / 年: 2024; タイトル: Cryo-EM reconstruction of oleate hydratase bound to a phospholipid membrane bilayer.; 著者: Michael L Oldham / M Zuhaib Qayyum / Ravi C Kalathur / Charles O Rock / Christopher D Radka / ; 要旨: Oleate hydratase (OhyA) is a bacterial peripheral membrane protein that catalyzes FAD-dependent water addition to membrane bilayer-embedded unsaturated fatty acids. The opportunistic pathogen Staphylococcus aureus uses OhyA to counteract the innate immune system and support colonization. Many Gram-positive and Gram-negative bacteria in the microbiome also encode OhyA. OhyA is a dimeric flavoenzyme whose carboxy terminus is identified as the membrane binding domain; however, understanding how OhyA binds to cellular membranes is not complete until the membrane-bound structure has been elucidated. All available OhyA structures depict the solution state of the protein outside its functional environment. Here, we employ liposomes to solve the cryo-electron microscopy structure of the functional unit: the OhyA•membrane complex. The protein maintains its structure upon membrane binding and slightly alters the curvature of the liposome surface. OhyA preferentially associates with 20-30 nm liposomes with multiple copies of OhyA dimers assembling on the liposome surface resulting in the formation of higher-order oligomers. Dimer assembly is cooperative and extends along a formed ridge of the liposome. We also solved an OhyA dimer of dimers structure that recapitulates the intermolecular interactions that stabilize the dimer assembly on the membrane bilayer as well as the crystal contacts in the lattice of the OhyA crystal structure. Our work enables visualization of the molecular trajectory of membrane binding for this important interfacial enzyme.

履歴

登録	2024年3月6日	登録サイト: RCSB / 処理サイト: RCSB
改定 1.0	2024年8月21日	Provider: repository / タイプ: Initial release
改定 1.1	2024年8月28日	Group: Data collection / Database references / カテゴリ: citation / citation_author / em_admin Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name / _em_admin.last_update
改定 1.2	2024年9月4日	Group: Data collection / Database references / カテゴリ: citation / em_admin / Item: _citation.journal_volume / _em_admin.last_update
改定 1.3	2024年9月11日	Group: Data collection / カテゴリ: em_admin / Item: _em_admin.last_update

集合体

登録構造単位

A: Oleate hydratase

B: Oleate hydratase

C: Oleate hydratase

D: Oleate hydratase

E: Oleate hydratase

F: Oleate hydratase

G: Oleate hydratase

H: Oleate hydratase

I: Oleate hydratase

J: Oleate hydratase

K: Oleate hydratase

L: Oleate hydratase

M: Oleate hydratase

N: Oleate hydratase

概要:

• 978 kDa, 14 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)	978,498	14
ポリマ－	978,498	14
非ポリマー	0	0
水	0	0

1

概要:

• 登録構造と同一
• 登録者が定義した集合体
• 根拠: 電子顕微鏡法, not applicable

対称操作:

タイプ	名称	対称操作	数
identity operation	1_555		1

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
133	67	A
134	67	A
135	68	A
136	68	A
137	69	A
138	69	A
139	70	A
140	70	A
141	71	A
142	71	A
143	72	A
144	72	A
145	73	A
146	73	A
147	74	A
148	74	A
149	75	A
150	75	A
151	76	A
152	76	A
153	77	A
154	77	A
155	78	A
156	78	A
157	79	A
158	79	A
159	80	A
160	80	A
161	81	A
162	81	A
163	82	A
164	82	A
165	83	A
166	83	A
167	84	A
168	84	A
169	85	A
170	85	A
171	86	A
172	86	A
173	87	A
174	87	A
175	88	A
176	88	A
177	89	A
178	89	A
179	90	A
180	90	A
181	91	A
182	91	A

NCSドメイン領域:

Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: LEU / End label comp-ID: LEU / Auth asym-ID: A / Label asym-ID: A / Auth seq-ID: -1 - 591 / Label seq-ID: 19 - 611

Dom-ID	Component-ID	Ens-ID
1	1	1
2	1	1
3	2	2
4	2	2
5	3	3
6	3	3
7	4	4
8	4	4
9	5	5
10	5	5
11	6	6
12	6	6
13	7	7
14	7	7
15	8	8
16	8	8
17	9	9
18	9	9
19	10	10
20	10	10
21	11	11
22	11	11
23	12	12
24	12	12
25	13	13
26	13	13
27	14	14
28	14	14
29	15	15
30	15	15
31	16	16
32	16	16
33	17	17
34	17	17
35	18	18
36	18	18
37	19	19
38	19	19
39	20	20
40	20	20
41	21	21
42	21	21
43	22	22
44	22	22
45	23	23
46	23	23
47	24	24
48	24	24
49	25	25
50	25	25
51	26	26
52	26	26
53	27	27
54	27	27
55	28	28
56	28	28
57	29	29
58	29	29
59	30	30
60	30	30
61	31	31
62	31	31
63	32	32
64	32	32
65	33	33
66	33	33
67	34	34
68	34	34
69	35	35
70	35	35
71	36	36
72	36	36
73	37	37
74	37	37
75	38	38
76	38	38
77	39	39
78	39	39
79	40	40
80	40	40
81	41	41
82	41	41
83	42	42
84	42	42
85	43	43
86	43	43
87	44	44
88	44	44
89	45	45
90	45	45
91	46	46
92	46	46
93	47	47
94	47	47
95	48	48
96	48	48
97	49	49
98	49	49
99	50	50
100	50	50
101	51	51
102	51	51
103	52	52
104	52	52
105	53	53
106	53	53
107	54	54
108	54	54
109	55	55
110	55	55
111	56	56
112	56	56
113	57	57
114	57	57
115	58	58
116	58	58
117	59	59
118	59	59
119	60	60
120	60	60
121	61	61
122	61	61
123	62	62
124	62	62
125	63	63
126	63	63
127	64	64
128	64	64
129	65	65
130	65	65
131	66	66
132	66	66
133	67	67
134	67	67
135	68	68
136	68	68
137	69	69
138	69	69
139	70	70
140	70	70
141	71	71
142	71	71
143	72	72
144	72	72
145	73	73
146	73	73
147	74	74
148	74	74
149	75	75
150	75	75
151	76	76
152	76	76
153	77	77
154	77	77
155	78	78
156	78	78
157	79	79
158	79	79
159	80	80
160	80	80
161	81	81
162	81	81
163	82	82
164	82	82
165	83	83
166	83	83
167	84	84
168	84	84
169	85	85
170	85	85
171	86	86
172	86	86
173	87	87
174	87	87
175	88	88
176	88	88
177	89	89
178	89	89
179	90	90
180	90	90
181	91	91
182	91	91

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
67	Local NCS retraints between domains: 133 134
68	Local NCS retraints between domains: 135 136
69	Local NCS retraints between domains: 137 138
70	Local NCS retraints between domains: 139 140
71	Local NCS retraints between domains: 141 142
72	Local NCS retraints between domains: 143 144
73	Local NCS retraints between domains: 145 146
74	Local NCS retraints between domains: 147 148
75	Local NCS retraints between domains: 149 150
76	Local NCS retraints between domains: 151 152
77	Local NCS retraints between domains: 153 154
78	Local NCS retraints between domains: 155 156
79	Local NCS retraints between domains: 157 158
80	Local NCS retraints between domains: 159 160
81	Local NCS retraints between domains: 161 162
82	Local NCS retraints between domains: 163 164
83	Local NCS retraints between domains: 165 166
84	Local NCS retraints between domains: 167 168
85	Local NCS retraints between domains: 169 170
86	Local NCS retraints between domains: 171 172
87	Local NCS retraints between domains: 173 174
88	Local NCS retraints between domains: 175 176
89	Local NCS retraints between domains: 177 178
90	Local NCS retraints between domains: 179 180
91	Local NCS retraints between domains: 181 182

要素

#1: タンパク質

A B C D E F G H I J K L M N
Oleate hydratase / Myosin-cross-reactive antigen

詳細:

分子量: 69892.719 Da / 分子数: 14 / 由来タイプ: 組換発現
由来: (組換発現) Staphylococcus aureus (黄色ブドウ球菌)
遺伝子: DD547_00094, DQV53_00770, EP54_06595, EQ90_12415, G0V24_00735, G0X12_00605, G0Z18_00840, G6Y10_10285, GO746_00220, GO803_11440, GO805_08895, GO821_10135, GO894_07145, GO942_14045, HMPREF3211_02399, NCTC10654_00136, RK64_00980
発現宿主: Escherichia coli BL21(DE3) (大腸菌) / 参照: UniProt: A0A0D6GJV1

実験情報

実験

• 実験: 手法: 電子顕微鏡法
• EM実験: 試料の集合状態: PARTICLE / ３次元再構成法: 単粒子再構成法

試料調製

• 構成要素: 名称: Assembly of dimers of OhyA bound to a liposome / タイプ: COMPLEX / Entity ID: all / 由来: RECOMBINANT
• 分子量: 値: 0.9774 MDa / 実験値: NO
• 由来(天然): 生物種: Staphylococcus aureus (黄色ブドウ球菌)
• 由来(組換発現): 生物種: Escherichia coli BL21(DE3) (大腸菌)
• 緩衝液: pH: 7.3

緩衝液成分

ID	濃度	名称	式	Buffer-ID
1	25 mM	HEPES		1
2	150 mM	Sodium Chloride	NaCl	1

• 試料: 濃度: 3 mg/ml / 包埋: NO / シャドウイング: NO / 染色: NO / 凍結: YES; 詳細: 3mg/mL OhyA added to 15mM prepared POPC:POPG liposomes
• 試料支持: グリッドの材料: GOLD / グリッドのサイズ: 300 divisions/in. / グリッドのタイプ: UltrAuFoil
• 急速凍結: 装置: FEI VITROBOT MARK IV / 凍結剤: ETHANE / 湿度: 100 % / 凍結前の試料温度: 283 K

電子顕微鏡撮影

• 実験機器: モデル: Talos Arctica / 画像提供: FEI Company
• 顕微鏡: モデル: FEI TALOS ARCTICA
• 電子銃: 電子線源: FIELD EMISSION GUN / 加速電圧: 200 kV / 照射モード: FLOOD BEAM
• 電子レンズ: モード: BRIGHT FIELD / 倍率（公称値）: 79000 X / 最大 デフォーカス（公称値）: 2500 nm / 最小 デフォーカス（公称値）: 500 nm / Cs: 2.7 mm / C2レンズ絞り径: 50 µm / アライメント法: COMA FREE
• 試料ホルダ: 凍結剤: NITROGEN; 試料ホルダーモデル: FEI TITAN KRIOS AUTOGRID HOLDER; 最高温度: 100 K
• 撮影: 平均露光時間: 3 sec. / 電子線照射量: 50 e/Ų; フィルム・検出器のモデル: GATAN K3 BIOQUANTUM (6k x 4k); 撮影したグリッド数: 1 / 実像数: 15784

解析

EMソフトウェア

ID	名称	バージョン	カテゴリ
1	cryoSPARC	4	粒子像選択
7	Coot		モデルフィッティング
9	cryoSPARC	4	初期オイラー角割当
10	cryoSPARC	4	最終オイラー角割当
11	cryoSPARC	4	分類
12	cryoSPARC	4	３次元再構成
13	REFMAC		モデル精密化

• CTF補正: タイプ: PHASE FLIPPING AND AMPLITUDE CORRECTION
• 3次元再構成: 解像度: 3.1 Å / 解像度の算出法: FSC 0.143 CUT-OFF / 粒子像の数: 87806 / 対称性のタイプ: POINT
• 原子モデル構築: プロトコル: FLEXIBLE FIT / 空間: REAL

原子モデル構築

PDB-ID: 8UR3

8ur3

Accession code: 8UR3 / Source name: PDB / タイプ: experimental model

精密化

解像度: 3.1→319.464 Å / Cor.coef. F_o:F_c: 0.801 / WR_factor R_work: 0.392 / SU B: 33.994 / SU ML: 0.525 / Average fsc free: 0 / Average fsc overall: 0.6998 / Average fsc work: 0.6998 / ESU R: 0.427 / 詳細: Hydrogens have been added in their riding positions

	Rfactor	反射数	%反射
Rwork	0.3924	794960	-
all	0.392	-	-
Rfree	-	-	0 %
obs	-	-	100 %

• 溶媒の処理: 溶媒モデル: NONE
• 原子変位パラメータ: B_iso mean: 76.639 Ų

拘束条件

Refine-ID	タイプ	Dev ideal	Dev ideal target	数
ELECTRON MICROSCOPY	r_bond_refined_d	0.004	0.012	67144
ELECTRON MICROSCOPY	r_bond_other_d	0	0.016	62384
ELECTRON MICROSCOPY	r_angle_refined_deg	1.073	1.822	90986
ELECTRON MICROSCOPY	r_angle_other_deg	0.369	1.769	144060
ELECTRON MICROSCOPY	r_dihedral_angle_1_deg	4.484	5	8078
ELECTRON MICROSCOPY	r_dihedral_angle_2_deg	0.773	2	322
ELECTRON MICROSCOPY	r_dihedral_angle_3_deg	13.184	10	11816
ELECTRON MICROSCOPY	r_dihedral_angle_6_deg	15.284	10	3290
ELECTRON MICROSCOPY	r_chiral_restr	0.048	0.2	9982
ELECTRON MICROSCOPY	r_gen_planes_refined	0.003	0.02	78512
ELECTRON MICROSCOPY	r_gen_planes_other	0.001	0.02	15484
ELECTRON MICROSCOPY	r_nbd_refined	0.176	0.2	12757
ELECTRON MICROSCOPY	r_symmetry_nbd_other	0.207	0.2	65265
ELECTRON MICROSCOPY	r_nbtor_refined	0.182	0.2	34392
ELECTRON MICROSCOPY	r_symmetry_nbtor_other	0.076	0.2	36184
ELECTRON MICROSCOPY	r_xyhbond_nbd_refined	0.221	0.2	1865
ELECTRON MICROSCOPY	r_symmetry_xyhbond_nbd_other	0.069	0.2	151
ELECTRON MICROSCOPY	r_mcbond_it	4.102	7.462	32396
ELECTRON MICROSCOPY	r_mcbond_other	4.102	7.462	32396
ELECTRON MICROSCOPY	r_mcangle_it	7.051	13.392	40446
ELECTRON MICROSCOPY	r_mcangle_other	7.051	13.392	40447
ELECTRON MICROSCOPY	r_scbond_it	4.431	7.955	34748
ELECTRON MICROSCOPY	r_scbond_other	4.431	7.955	34749
ELECTRON MICROSCOPY	r_scangle_it	8.065	14.335	50540
ELECTRON MICROSCOPY	r_scangle_other	8.065	14.336	50541
ELECTRON MICROSCOPY	r_lrange_it	15.643	88.516	282873
ELECTRON MICROSCOPY	r_lrange_other	15.643	88.516	282874
ELECTRON MICROSCOPY	r_ncsr_local_group_1	0.001	0.05	20323
ELECTRON MICROSCOPY	r_ncsr_local_group_2	0.002	0.05	20327
ELECTRON MICROSCOPY	r_ncsr_local_group_3	0.002	0.05	20328
ELECTRON MICROSCOPY	r_ncsr_local_group_4	0.003	0.05	20322
ELECTRON MICROSCOPY	r_ncsr_local_group_5	0.003	0.05	20319
ELECTRON MICROSCOPY	r_ncsr_local_group_6	0.003	0.05	20323
ELECTRON MICROSCOPY	r_ncsr_local_group_7	0.003	0.05	20324
ELECTRON MICROSCOPY	r_ncsr_local_group_8	0.003	0.05	20327
ELECTRON MICROSCOPY	r_ncsr_local_group_9	0.003	0.05	20321
ELECTRON MICROSCOPY	r_ncsr_local_group_10	0.002	0.05	20330
ELECTRON MICROSCOPY	r_ncsr_local_group_11	0.002	0.05	20324
ELECTRON MICROSCOPY	r_ncsr_local_group_12	0.001	0.05	20325
ELECTRON MICROSCOPY	r_ncsr_local_group_13	0.001	0.05	20324
ELECTRON MICROSCOPY	r_ncsr_local_group_14	0.002	0.05	20325
ELECTRON MICROSCOPY	r_ncsr_local_group_15	0.002	0.05	20328
ELECTRON MICROSCOPY	r_ncsr_local_group_16	0.003	0.05	20322
ELECTRON MICROSCOPY	r_ncsr_local_group_17	0.003	0.05	20317
ELECTRON MICROSCOPY	r_ncsr_local_group_18	0.003	0.05	20320
ELECTRON MICROSCOPY	r_ncsr_local_group_19	0.003	0.05	20322
ELECTRON MICROSCOPY	r_ncsr_local_group_20	0.003	0.05	20325
ELECTRON MICROSCOPY	r_ncsr_local_group_21	0.003	0.05	20320
ELECTRON MICROSCOPY	r_ncsr_local_group_22	0.002	0.05	20326
ELECTRON MICROSCOPY	r_ncsr_local_group_23	0.002	0.05	20323
ELECTRON MICROSCOPY	r_ncsr_local_group_24	0.001	0.05	20325
ELECTRON MICROSCOPY	r_ncsr_local_group_25	0.001	0.05	20325
ELECTRON MICROSCOPY	r_ncsr_local_group_26	0.002	0.05	20336
ELECTRON MICROSCOPY	r_ncsr_local_group_27	0.002	0.05	20353
ELECTRON MICROSCOPY	r_ncsr_local_group_28	0.002	0.05	20336
ELECTRON MICROSCOPY	r_ncsr_local_group_29	0.002	0.05	20348
ELECTRON MICROSCOPY	r_ncsr_local_group_30	0.003	0.05	20335
ELECTRON MICROSCOPY	r_ncsr_local_group_31	0.002	0.05	20351
ELECTRON MICROSCOPY	r_ncsr_local_group_32	0.002	0.05	20341
ELECTRON MICROSCOPY	r_ncsr_local_group_33	0.002	0.05	20346
ELECTRON MICROSCOPY	r_ncsr_local_group_34	0.002	0.05	20336
ELECTRON MICROSCOPY	r_ncsr_local_group_35	0.002	0.05	20326
ELECTRON MICROSCOPY	r_ncsr_local_group_36	0.002	0.05	20320
ELECTRON MICROSCOPY	r_ncsr_local_group_37	0.002	0.05	20344
ELECTRON MICROSCOPY	r_ncsr_local_group_38	0.002	0.05	20352
ELECTRON MICROSCOPY	r_ncsr_local_group_39	0.002	0.05	20343
ELECTRON MICROSCOPY	r_ncsr_local_group_40	0.002	0.05	20356
ELECTRON MICROSCOPY	r_ncsr_local_group_41	0.002	0.05	20350
ELECTRON MICROSCOPY	r_ncsr_local_group_42	0.002	0.05	20351
ELECTRON MICROSCOPY	r_ncsr_local_group_43	0.002	0.05	20340
ELECTRON MICROSCOPY	r_ncsr_local_group_44	0.002	0.05	20345
ELECTRON MICROSCOPY	r_ncsr_local_group_45	0.002	0.05	20320
ELECTRON MICROSCOPY	r_ncsr_local_group_46	0.002	0.05	20324
ELECTRON MICROSCOPY	r_ncsr_local_group_47	0.002	0.05	20348
ELECTRON MICROSCOPY	r_ncsr_local_group_48	0.001	0.05	20359
ELECTRON MICROSCOPY	r_ncsr_local_group_49	0.002	0.05	20348
ELECTRON MICROSCOPY	r_ncsr_local_group_50	0.001	0.05	20362
ELECTRON MICROSCOPY	r_ncsr_local_group_51	0.002	0.05	20349
ELECTRON MICROSCOPY	r_ncsr_local_group_52	0.002	0.05	20345
ELECTRON MICROSCOPY	r_ncsr_local_group_53	0.002	0.05	20334
ELECTRON MICROSCOPY	r_ncsr_local_group_54	0.003	0.05	20317
ELECTRON MICROSCOPY	r_ncsr_local_group_55	0.003	0.05	20317
ELECTRON MICROSCOPY	r_ncsr_local_group_56	0.002	0.05	20345
ELECTRON MICROSCOPY	r_ncsr_local_group_57	0.001	0.05	20365
ELECTRON MICROSCOPY	r_ncsr_local_group_58	0.002	0.05	20349
ELECTRON MICROSCOPY	r_ncsr_local_group_59	0.001	0.05	20362
ELECTRON MICROSCOPY	r_ncsr_local_group_60	0.002	0.05	20336
ELECTRON MICROSCOPY	r_ncsr_local_group_61	0.002	0.05	20340
ELECTRON MICROSCOPY	r_ncsr_local_group_62	0.003	0.05	20311
ELECTRON MICROSCOPY	r_ncsr_local_group_63	0.003	0.05	20316
ELECTRON MICROSCOPY	r_ncsr_local_group_64	0.002	0.05	20347
ELECTRON MICROSCOPY	r_ncsr_local_group_65	0.001	0.05	20358
ELECTRON MICROSCOPY	r_ncsr_local_group_66	0.002	0.05	20344
ELECTRON MICROSCOPY	r_ncsr_local_group_67	0.002	0.05	20343
ELECTRON MICROSCOPY	r_ncsr_local_group_68	0.003	0.05	20332
ELECTRON MICROSCOPY	r_ncsr_local_group_69	0.003	0.05	20318
ELECTRON MICROSCOPY	r_ncsr_local_group_70	0.003	0.05	20314
ELECTRON MICROSCOPY	r_ncsr_local_group_71	0.002	0.05	20350
ELECTRON MICROSCOPY	r_ncsr_local_group_72	0.001	0.05	20361
ELECTRON MICROSCOPY	r_ncsr_local_group_73	0.003	0.05	20339
ELECTRON MICROSCOPY	r_ncsr_local_group_74	0.002	0.05	20341
ELECTRON MICROSCOPY	r_ncsr_local_group_75	0.003	0.05	20317
ELECTRON MICROSCOPY	r_ncsr_local_group_76	0.003	0.05	20318
ELECTRON MICROSCOPY	r_ncsr_local_group_77	0.003	0.05	20346
ELECTRON MICROSCOPY	r_ncsr_local_group_78	0.002	0.05	20353
ELECTRON MICROSCOPY	r_ncsr_local_group_79	0.003	0.05	20338
ELECTRON MICROSCOPY	r_ncsr_local_group_80	0.003	0.05	20322
ELECTRON MICROSCOPY	r_ncsr_local_group_81	0.003	0.05	20321
ELECTRON MICROSCOPY	r_ncsr_local_group_82	0.003	0.05	20339
ELECTRON MICROSCOPY	r_ncsr_local_group_83	0.002	0.05	20341
ELECTRON MICROSCOPY	r_ncsr_local_group_84	0.003	0.05	20313
ELECTRON MICROSCOPY	r_ncsr_local_group_85	0.003	0.05	20317
ELECTRON MICROSCOPY	r_ncsr_local_group_86	0.002	0.05	20332
ELECTRON MICROSCOPY	r_ncsr_local_group_87	0.002	0.05	20326
ELECTRON MICROSCOPY	r_ncsr_local_group_88	0.002	0.05	20324
ELECTRON MICROSCOPY	r_ncsr_local_group_89	0.002	0.05	20316
ELECTRON MICROSCOPY	r_ncsr_local_group_90	0.002	0.05	20321
ELECTRON MICROSCOPY	r_ncsr_local_group_91	0.001	0.05	20321

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	ELECTRON MICROSCOPY	Local ncs	0.00124	0.05011
1	2	A	ELECTRON MICROSCOPY	Local ncs	0.00124	0.05011
2	3	A	ELECTRON MICROSCOPY	Local ncs	0.00172	0.05011
2	4	A	ELECTRON MICROSCOPY	Local ncs	0.00172	0.05011
3	5	A	ELECTRON MICROSCOPY	Local ncs	0.00209	0.05011
3	6	A	ELECTRON MICROSCOPY	Local ncs	0.00209	0.05011
4	7	A	ELECTRON MICROSCOPY	Local ncs	0.00265	0.05011
4	8	A	ELECTRON MICROSCOPY	Local ncs	0.00265	0.05011
5	9	A	ELECTRON MICROSCOPY	Local ncs	0.00291	0.05011
5	10	A	ELECTRON MICROSCOPY	Local ncs	0.00291	0.05011
6	11	A	ELECTRON MICROSCOPY	Local ncs	0.0027	0.05011
6	12	A	ELECTRON MICROSCOPY	Local ncs	0.0027	0.05011
7	13	A	ELECTRON MICROSCOPY	Local ncs	0.00299	0.05011
7	14	A	ELECTRON MICROSCOPY	Local ncs	0.00299	0.05011
8	15	A	ELECTRON MICROSCOPY	Local ncs	0.00268	0.05011
8	16	A	ELECTRON MICROSCOPY	Local ncs	0.00268	0.05011
9	17	A	ELECTRON MICROSCOPY	Local ncs	0.0029	0.05011
9	18	A	ELECTRON MICROSCOPY	Local ncs	0.0029	0.05011
10	19	A	ELECTRON MICROSCOPY	Local ncs	0.00161	0.05011
10	20	A	ELECTRON MICROSCOPY	Local ncs	0.00161	0.05011
11	21	A	ELECTRON MICROSCOPY	Local ncs	0.00179	0.05011
11	22	A	ELECTRON MICROSCOPY	Local ncs	0.00179	0.05011
12	23	A	ELECTRON MICROSCOPY	Local ncs	0.00099	0.05011
12	24	A	ELECTRON MICROSCOPY	Local ncs	0.00099	0.05011
13	25	A	ELECTRON MICROSCOPY	Local ncs	0.00093	0.05011
13	26	A	ELECTRON MICROSCOPY	Local ncs	0.00093	0.05011
14	27	A	ELECTRON MICROSCOPY	Local ncs	0.00196	0.05011
14	28	A	ELECTRON MICROSCOPY	Local ncs	0.00196	0.05011
15	29	A	ELECTRON MICROSCOPY	Local ncs	0.00179	0.05011
15	30	A	ELECTRON MICROSCOPY	Local ncs	0.00179	0.05011
16	31	A	ELECTRON MICROSCOPY	Local ncs	0.00273	0.05011
16	32	A	ELECTRON MICROSCOPY	Local ncs	0.00273	0.05011
17	33	A	ELECTRON MICROSCOPY	Local ncs	0.00278	0.05011
17	34	A	ELECTRON MICROSCOPY	Local ncs	0.00278	0.05011
18	35	A	ELECTRON MICROSCOPY	Local ncs	0.00277	0.05011
18	36	A	ELECTRON MICROSCOPY	Local ncs	0.00277	0.05011
19	37	A	ELECTRON MICROSCOPY	Local ncs	0.00289	0.05011
19	38	A	ELECTRON MICROSCOPY	Local ncs	0.00289	0.05011
20	39	A	ELECTRON MICROSCOPY	Local ncs	0.0027	0.05011
20	40	A	ELECTRON MICROSCOPY	Local ncs	0.0027	0.05011
21	41	A	ELECTRON MICROSCOPY	Local ncs	0.00284	0.05011
21	42	A	ELECTRON MICROSCOPY	Local ncs	0.00284	0.05011
22	43	A	ELECTRON MICROSCOPY	Local ncs	0.00153	0.05011
22	44	A	ELECTRON MICROSCOPY	Local ncs	0.00153	0.05011
23	45	A	ELECTRON MICROSCOPY	Local ncs	0.0018	0.05011
23	46	A	ELECTRON MICROSCOPY	Local ncs	0.0018	0.05011
24	47	A	ELECTRON MICROSCOPY	Local ncs	0.00083	0.05011
24	48	A	ELECTRON MICROSCOPY	Local ncs	0.00083	0.05011
25	49	A	ELECTRON MICROSCOPY	Local ncs	0.00099	0.05011
25	50	A	ELECTRON MICROSCOPY	Local ncs	0.00099	0.05011
26	51	A	ELECTRON MICROSCOPY	Local ncs	0.0019	0.05011
26	52	A	ELECTRON MICROSCOPY	Local ncs	0.0019	0.05011
27	53	A	ELECTRON MICROSCOPY	Local ncs	0.0017	0.05011
27	54	A	ELECTRON MICROSCOPY	Local ncs	0.0017	0.05011
28	55	A	ELECTRON MICROSCOPY	Local ncs	0.00244	0.05011
28	56	A	ELECTRON MICROSCOPY	Local ncs	0.00244	0.05011
29	57	A	ELECTRON MICROSCOPY	Local ncs	0.00178	0.05011
29	58	A	ELECTRON MICROSCOPY	Local ncs	0.00178	0.05011
30	59	A	ELECTRON MICROSCOPY	Local ncs	0.00253	0.05011
30	60	A	ELECTRON MICROSCOPY	Local ncs	0.00253	0.05011
31	61	A	ELECTRON MICROSCOPY	Local ncs	0.00179	0.05011
31	62	A	ELECTRON MICROSCOPY	Local ncs	0.00179	0.05011
32	63	A	ELECTRON MICROSCOPY	Local ncs	0.00242	0.05011
32	64	A	ELECTRON MICROSCOPY	Local ncs	0.00242	0.05011
33	65	A	ELECTRON MICROSCOPY	Local ncs	0.00151	0.05011
33	66	A	ELECTRON MICROSCOPY	Local ncs	0.00151	0.05011
34	67	A	ELECTRON MICROSCOPY	Local ncs	0.00185	0.05011
34	68	A	ELECTRON MICROSCOPY	Local ncs	0.00185	0.05011
35	69	A	ELECTRON MICROSCOPY	Local ncs	0.00194	0.05011
35	70	A	ELECTRON MICROSCOPY	Local ncs	0.00194	0.05011
36	71	A	ELECTRON MICROSCOPY	Local ncs	0.00203	0.05011
36	72	A	ELECTRON MICROSCOPY	Local ncs	0.00203	0.05011
37	73	A	ELECTRON MICROSCOPY	Local ncs	0.00222	0.05011
37	74	A	ELECTRON MICROSCOPY	Local ncs	0.00222	0.05011
38	75	A	ELECTRON MICROSCOPY	Local ncs	0.00167	0.05011
38	76	A	ELECTRON MICROSCOPY	Local ncs	0.00167	0.05011
39	77	A	ELECTRON MICROSCOPY	Local ncs	0.00227	0.05011
39	78	A	ELECTRON MICROSCOPY	Local ncs	0.00227	0.05011
40	79	A	ELECTRON MICROSCOPY	Local ncs	0.00182	0.05011
40	80	A	ELECTRON MICROSCOPY	Local ncs	0.00182	0.05011
41	81	A	ELECTRON MICROSCOPY	Local ncs	0.0022	0.05011
41	82	A	ELECTRON MICROSCOPY	Local ncs	0.0022	0.05011
42	83	A	ELECTRON MICROSCOPY	Local ncs	0.00182	0.05011
42	84	A	ELECTRON MICROSCOPY	Local ncs	0.00182	0.05011
43	85	A	ELECTRON MICROSCOPY	Local ncs	0.00171	0.05011
43	86	A	ELECTRON MICROSCOPY	Local ncs	0.00171	0.05011
44	87	A	ELECTRON MICROSCOPY	Local ncs	0.00158	0.05011
44	88	A	ELECTRON MICROSCOPY	Local ncs	0.00158	0.05011
45	89	A	ELECTRON MICROSCOPY	Local ncs	0.00207	0.05011
45	90	A	ELECTRON MICROSCOPY	Local ncs	0.00207	0.05011
46	91	A	ELECTRON MICROSCOPY	Local ncs	0.00208	0.05011
46	92	A	ELECTRON MICROSCOPY	Local ncs	0.00208	0.05011
47	93	A	ELECTRON MICROSCOPY	Local ncs	0.00242	0.05011
47	94	A	ELECTRON MICROSCOPY	Local ncs	0.00242	0.05011
48	95	A	ELECTRON MICROSCOPY	Local ncs	0.0014	0.05011
48	96	A	ELECTRON MICROSCOPY	Local ncs	0.0014	0.05011
49	97	A	ELECTRON MICROSCOPY	Local ncs	0.00246	0.05011
49	98	A	ELECTRON MICROSCOPY	Local ncs	0.00246	0.05011
50	99	A	ELECTRON MICROSCOPY	Local ncs	0.00142	0.05011
50	100	A	ELECTRON MICROSCOPY	Local ncs	0.00142	0.05011
51	101	A	ELECTRON MICROSCOPY	Local ncs	0.00243	0.05011
51	102	A	ELECTRON MICROSCOPY	Local ncs	0.00243	0.05011
52	103	A	ELECTRON MICROSCOPY	Local ncs	0.00198	0.05011
52	104	A	ELECTRON MICROSCOPY	Local ncs	0.00198	0.05011
53	105	A	ELECTRON MICROSCOPY	Local ncs	0.00246	0.05011
53	106	A	ELECTRON MICROSCOPY	Local ncs	0.00246	0.05011
54	107	A	ELECTRON MICROSCOPY	Local ncs	0.00278	0.05011
54	108	A	ELECTRON MICROSCOPY	Local ncs	0.00278	0.05011
55	109	A	ELECTRON MICROSCOPY	Local ncs	0.0029	0.05011
55	110	A	ELECTRON MICROSCOPY	Local ncs	0.0029	0.05011
56	111	A	ELECTRON MICROSCOPY	Local ncs	0.00244	0.05011
56	112	A	ELECTRON MICROSCOPY	Local ncs	0.00244	0.05011
57	113	A	ELECTRON MICROSCOPY	Local ncs	0.00129	0.05011
57	114	A	ELECTRON MICROSCOPY	Local ncs	0.00129	0.05011
58	115	A	ELECTRON MICROSCOPY	Local ncs	0.00241	0.05011
58	116	A	ELECTRON MICROSCOPY	Local ncs	0.00241	0.05011
59	117	A	ELECTRON MICROSCOPY	Local ncs	0.0014	0.05011
59	118	A	ELECTRON MICROSCOPY	Local ncs	0.0014	0.05011
60	119	A	ELECTRON MICROSCOPY	Local ncs	0.00249	0.05011
60	120	A	ELECTRON MICROSCOPY	Local ncs	0.00249	0.05011
61	121	A	ELECTRON MICROSCOPY	Local ncs	0.00197	0.05011
61	122	A	ELECTRON MICROSCOPY	Local ncs	0.00197	0.05011
62	123	A	ELECTRON MICROSCOPY	Local ncs	0.00299	0.05011
62	124	A	ELECTRON MICROSCOPY	Local ncs	0.00299	0.05011
63	125	A	ELECTRON MICROSCOPY	Local ncs	0.00296	0.05011
63	126	A	ELECTRON MICROSCOPY	Local ncs	0.00296	0.05011
64	127	A	ELECTRON MICROSCOPY	Local ncs	0.00248	0.05011
64	128	A	ELECTRON MICROSCOPY	Local ncs	0.00248	0.05011
65	129	A	ELECTRON MICROSCOPY	Local ncs	0.00139	0.05011
65	130	A	ELECTRON MICROSCOPY	Local ncs	0.00139	0.05011
66	131	A	ELECTRON MICROSCOPY	Local ncs	0.0025	0.05011
66	132	A	ELECTRON MICROSCOPY	Local ncs	0.0025	0.05011
67	133	A	ELECTRON MICROSCOPY	Local ncs	0.00202	0.05011
67	134	A	ELECTRON MICROSCOPY	Local ncs	0.00202	0.05011
68	135	A	ELECTRON MICROSCOPY	Local ncs	0.00252	0.05011
68	136	A	ELECTRON MICROSCOPY	Local ncs	0.00252	0.05011
69	137	A	ELECTRON MICROSCOPY	Local ncs	0.00283	0.05011
69	138	A	ELECTRON MICROSCOPY	Local ncs	0.00283	0.05011
70	139	A	ELECTRON MICROSCOPY	Local ncs	0.00296	0.05011
70	140	A	ELECTRON MICROSCOPY	Local ncs	0.00296	0.05011
71	141	A	ELECTRON MICROSCOPY	Local ncs	0.00248	0.05011
71	142	A	ELECTRON MICROSCOPY	Local ncs	0.00248	0.05011
72	143	A	ELECTRON MICROSCOPY	Local ncs	0.00139	0.05011
72	144	A	ELECTRON MICROSCOPY	Local ncs	0.00139	0.05011
73	145	A	ELECTRON MICROSCOPY	Local ncs	0.0026	0.05011
73	146	A	ELECTRON MICROSCOPY	Local ncs	0.0026	0.05011
74	147	A	ELECTRON MICROSCOPY	Local ncs	0.00202	0.05011
74	148	A	ELECTRON MICROSCOPY	Local ncs	0.00202	0.05011
75	149	A	ELECTRON MICROSCOPY	Local ncs	0.0031	0.05011
75	150	A	ELECTRON MICROSCOPY	Local ncs	0.0031	0.05011
76	151	A	ELECTRON MICROSCOPY	Local ncs	0.00305	0.05011
76	152	A	ELECTRON MICROSCOPY	Local ncs	0.00305	0.05011
77	153	A	ELECTRON MICROSCOPY	Local ncs	0.0025	0.05011
77	154	A	ELECTRON MICROSCOPY	Local ncs	0.0025	0.05011
78	155	A	ELECTRON MICROSCOPY	Local ncs	0.00191	0.05011
78	156	A	ELECTRON MICROSCOPY	Local ncs	0.00191	0.05011
79	157	A	ELECTRON MICROSCOPY	Local ncs	0.00254	0.05011
79	158	A	ELECTRON MICROSCOPY	Local ncs	0.00254	0.05011
80	159	A	ELECTRON MICROSCOPY	Local ncs	0.00276	0.05011
80	160	A	ELECTRON MICROSCOPY	Local ncs	0.00276	0.05011
81	161	A	ELECTRON MICROSCOPY	Local ncs	0.00291	0.05011
81	162	A	ELECTRON MICROSCOPY	Local ncs	0.00291	0.05011
82	163	A	ELECTRON MICROSCOPY	Local ncs	0.00257	0.05011
82	164	A	ELECTRON MICROSCOPY	Local ncs	0.00257	0.05011
83	165	A	ELECTRON MICROSCOPY	Local ncs	0.00194	0.05011
83	166	A	ELECTRON MICROSCOPY	Local ncs	0.00194	0.05011
84	167	A	ELECTRON MICROSCOPY	Local ncs	0.00303	0.05011
84	168	A	ELECTRON MICROSCOPY	Local ncs	0.00303	0.05011
85	169	A	ELECTRON MICROSCOPY	Local ncs	0.00298	0.05011
85	170	A	ELECTRON MICROSCOPY	Local ncs	0.00298	0.05011
86	171	A	ELECTRON MICROSCOPY	Local ncs	0.00197	0.05011
86	172	A	ELECTRON MICROSCOPY	Local ncs	0.00197	0.05011
87	173	A	ELECTRON MICROSCOPY	Local ncs	0.00151	0.05011
87	174	A	ELECTRON MICROSCOPY	Local ncs	0.00151	0.05011
88	175	A	ELECTRON MICROSCOPY	Local ncs	0.00177	0.05011
88	176	A	ELECTRON MICROSCOPY	Local ncs	0.00177	0.05011
89	177	A	ELECTRON MICROSCOPY	Local ncs	0.00194	0.05011
89	178	A	ELECTRON MICROSCOPY	Local ncs	0.00194	0.05011
90	179	A	ELECTRON MICROSCOPY	Local ncs	0.00173	0.05011
90	180	A	ELECTRON MICROSCOPY	Local ncs	0.00173	0.05011
91	181	A	ELECTRON MICROSCOPY	Local ncs	0.00095	0.05011
91	182	A	ELECTRON MICROSCOPY	Local ncs	0.00095	0.05011

LS精密化 シェル

Refine-ID: ELECTRON MICROSCOPY / Num. reflection R_free: _ / Total num. of bins used: 20 / % reflection obs: 100 %

解像度 (Å)	Rfactor Rwork	Num. reflection Rwork	Rfactor all	Num. reflection all	Fsc work	WRfactor Rwork
3.1-3.181	0.604	58947	0.604	58947	0.34	0.604
3.181-3.268	0.521	57400	0.521	57400	0.43	0.521
3.268-3.362	0.504	55759	0.504	55759	0.499	0.504
3.362-3.466	0.467	54004	0.467	54004	0.586	0.467
3.466-3.58	0.451	52493	0.451	52493	0.639	0.451
3.58-3.705	0.43	50800	0.43	50800	0.693	0.43
3.705-3.845	0.401	48948	0.401	48948	0.733	0.401
3.845-4.002	0.384	47109	0.384	47109	0.768	0.384
4.002-4.18	0.36	45308	0.36	45308	0.815	0.36
4.18-4.384	0.358	43044	0.358	43044	0.826	0.358
4.384-4.621	0.341	41170	0.341	41170	0.845	0.341
4.621-4.901	0.334	38854	0.334	38854	0.847	0.334
4.901-5.24	0.324	36518	0.324	36518	0.852	0.324
5.24-5.659	0.33	33848	0.33	33848	0.839	0.33
5.659-6.199	0.334	31375	0.334	31375	0.834	0.334
6.199-6.931	0.34	28302	0.34	28302	0.835	0.34
6.931-8.002	0.346	24854	0.346	24854	0.819	0.346
8.002-9.799	0.321	21062	0.321	21062	0.859	0.321
9.799-13.851	0.257	16296	0.257	16296	0.913	0.257
13.851-319.464	0.4	8872	0.4	8872	0.967	0.4