PDB-8ooq: Glutamine synthetase from Methanothermococcus thermolithotrophicu...

基本情報

• 登録情報: データベース: PDB / ID: 8ooq
• タイトル: Glutamine synthetase from Methanothermococcus thermolithotrophicus in complex with 2-oxoglutarate and Mg at 2.91 A resolution
• 要素: Glutamine synthetase from Methanothermococcus thermolithotrophicusグルタミンシンテターゼ
• キーワード: LIGASE (リガーゼ) / Nitrogen-assimilation / methanogenic archaea (メタン菌) / allosteric activation (アロステリック効果) / hydrogenotrophic / thermophile (好熱菌) / marine / 2-oxoglutarate (Α-ケトグルタル酸) / glutamate (グルタミン酸) / ATP (アデノシン三リン酸) / allosteric binding site
• 機能・相同性: 2-OXOGLUTARIC ACID / DI(HYDROXYETHYL)ETHER
• 生物種: Methanothermococcus thermolithotrophicus DSM 2095 (古細菌)
• 手法: X線回折 / シンクロトロン / 分子置換 / 解像度: 2.91 Å
• データ登録者: Mueller, M.-C. / Wagner, T.

資金援助

ドイツ, 2件

組織	認可番号	国
Max Planck Society	na	ドイツ
German Research Foundation (DFG)	KU 3768/1-1	ドイツ

• 引用: ジャーナル: Commun Biol / 年: 2024; タイトル: Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations.; 著者: Muller, M.C. / Lemaire, O.N. / Kurth, J.M. / Welte, C.U. / Wagner, T.

履歴

登録	2023年4月5日	登録サイト: PDBE / 処理サイト: PDBE
改定 1.0	2024年1月24日	Provider: repository / タイプ: Initial release
改定 1.1	2024年1月31日	Group: Database references / カテゴリ: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name

集合体

登録構造単位

A: Glutamine synthetase from Methanothermococcus thermolithotrophicus

B: Glutamine synthetase from Methanothermococcus thermolithotrophicus

C: Glutamine synthetase from Methanothermococcus thermolithotrophicus

D: Glutamine synthetase from Methanothermococcus thermolithotrophicus

E: Glutamine synthetase from Methanothermococcus thermolithotrophicus

F: Glutamine synthetase from Methanothermococcus thermolithotrophicus

G: Glutamine synthetase from Methanothermococcus thermolithotrophicus

H: Glutamine synthetase from Methanothermococcus thermolithotrophicus

I: Glutamine synthetase from Methanothermococcus thermolithotrophicus

J: Glutamine synthetase from Methanothermococcus thermolithotrophicus

K: Glutamine synthetase from Methanothermococcus thermolithotrophicus

L: Glutamine synthetase from Methanothermococcus thermolithotrophicus

P: Glutamine synthetase from Methanothermococcus thermolithotrophicus

Q: Glutamine synthetase from Methanothermococcus thermolithotrophicus

S: Glutamine synthetase from Methanothermococcus thermolithotrophicus

T: Glutamine synthetase from Methanothermococcus thermolithotrophicus

U: Glutamine synthetase from Methanothermococcus thermolithotrophicus

V: Glutamine synthetase from Methanothermococcus thermolithotrophicus

X: Glutamine synthetase from Methanothermococcus thermolithotrophicus

Y: Glutamine synthetase from Methanothermococcus thermolithotrophicus

Z: Glutamine synthetase from Methanothermococcus thermolithotrophicus

a: Glutamine synthetase from Methanothermococcus thermolithotrophicus

b: Glutamine synthetase from Methanothermococcus thermolithotrophicus

c: Glutamine synthetase from Methanothermococcus thermolithotrophicus

ヘテロ分子

概要:

• 1.21 MDa, 24 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)	1,212,788	92
ポリマ－	1,207,105	24
非ポリマー	5,683	68
水	0

1

A: Glutamine synthetase from Methanothermococcus thermolithotrophicus

B: Glutamine synthetase from Methanothermococcus thermolithotrophicus

C: Glutamine synthetase from Methanothermococcus thermolithotrophicus

D: Glutamine synthetase from Methanothermococcus thermolithotrophicus

E: Glutamine synthetase from Methanothermococcus thermolithotrophicus

F: Glutamine synthetase from Methanothermococcus thermolithotrophicus

G: Glutamine synthetase from Methanothermococcus thermolithotrophicus

H: Glutamine synthetase from Methanothermococcus thermolithotrophicus

I: Glutamine synthetase from Methanothermococcus thermolithotrophicus

J: Glutamine synthetase from Methanothermococcus thermolithotrophicus

K: Glutamine synthetase from Methanothermococcus thermolithotrophicus

L: Glutamine synthetase from Methanothermococcus thermolithotrophicus

ヘテロ分子

概要:

• 登録者・ソフトウェアが定義した集合体
• 根拠: native gel electrophoresis, gel filtration
• 606 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)	605,786	36
ポリマ－	603,552	12
非ポリマー	2,234	24
水	0

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	63080 Å2
ΔGint	-283 kcal/mol
Surface area	194190 Å2
手法	PISA

2

P: Glutamine synthetase from Methanothermococcus thermolithotrophicus

Q: Glutamine synthetase from Methanothermococcus thermolithotrophicus

S: Glutamine synthetase from Methanothermococcus thermolithotrophicus

T: Glutamine synthetase from Methanothermococcus thermolithotrophicus

U: Glutamine synthetase from Methanothermococcus thermolithotrophicus

V: Glutamine synthetase from Methanothermococcus thermolithotrophicus

X: Glutamine synthetase from Methanothermococcus thermolithotrophicus

Y: Glutamine synthetase from Methanothermococcus thermolithotrophicus

Z: Glutamine synthetase from Methanothermococcus thermolithotrophicus

a: Glutamine synthetase from Methanothermococcus thermolithotrophicus

b: Glutamine synthetase from Methanothermococcus thermolithotrophicus

c: Glutamine synthetase from Methanothermococcus thermolithotrophicus

ヘテロ分子

概要:

• 登録者・ソフトウェアが定義した集合体
• 607 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)	607,002	56
ポリマ－	603,552	12
非ポリマー	3,450	44
水	0

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	67710 Å2
ΔGint	-258 kcal/mol
Surface area	193150 Å2
手法	PISA

単位格子

Length a, b, c (Å)	131.808, 131.927, 203.544
Angle α, β, γ (deg.)	89.95, 89.86, 60.05
Int Tables number	1
Space group name H-M	P1

要素

#1: タンパク質

A B C D E F G H I J K L P Q S T U V X ...
Glutamine synthetase from Methanothermococcus thermolithotrophicus / グルタミンシンテターゼ

詳細:

分子量: 50296.039 Da / 分子数: 24 / 由来タイプ: 天然
由来: (天然) Methanothermococcus thermolithotrophicus DSM 2095 (古細菌)
細胞株: / / 器官: / / Plasmid details: / / Variant: / / 株: DSM 2095 / 組織: / / 参照: グルタミンシンテターゼ

#2: 化合物

A-501 E-501 F-501 G-501 K-501 P-501 P-503 S-601 U-501 U-502 V-501 V-502 X-601 X-602 Y-601 Y-602 Z-501 a-501 a-502 a-503 ...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / エチレングリコ-ル / エチレングリコール

詳細:

分子量: 62.068 Da / 分子数: 25 / 由来タイプ: 合成 / 式: C₂H₆O₂

#3: 化合物

A-502 B-501 B-502 F-502 H-501 J-501 K-502 P-504 Q-501 Q-502 S-602 T-501 T-502 T-503 Y-603 b-503 b-504
ChemComp-MG / MAGNESIUM ION / マグネシウムジカチオン

詳細:

分子量: 24.305 Da / 分子数: 17 / 由来タイプ: 合成 / 式: Mg

#4: 化合物

A-503 B-503 C-501 D-501 E-502 F-503 G-502 H-502 I-501 J-502 K-503 L-501 P-505 Q-503 S-603 T-504 U-503 V-503 X-603 Y-604 ...
ChemComp-AKG / 2-OXOGLUTARIC ACID / α-ケトグルタル酸 / Α-ケトグルタル酸

詳細:

分子量: 146.098 Da / 分子数: 24 / 由来タイプ: 合成 / 式: C₅H₆O₅ / タイプ: SUBJECT OF INVESTIGATION

#5: 化合物

P-502 Z-502 ChemComp-PEG / DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル / ジエチレングリコール

詳細:

分子量: 106.120 Da / 分子数: 2 / 由来タイプ: 合成 / 式: C₄H₁₀O₃

• 研究の焦点であるリガンドがあるか: Y

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: 2.54 ų/Da / 溶媒含有率: 51.68 % / 解説: Hexagonal plates
• 結晶化: 温度: 293.15 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 5 ; 詳細: The protein was crystallized fresh without any freezing step, and crystallization was performed through the sitting drop method on a 96-Well MRC 2-Drop Crystallization Plates in polystyrene (SWISSCI, United Kingdom) under anaerobic conditions (N2:H2, gas ratio of 97:3). The enzyme was crystallized at 3.4 mg/ml with a final concentration of 2 mM 2-oxoglutarate and 2 mM MgCl in 25 mM Tris/HCl pH 7.6, 10% v/v glycerol, 150 mM NaCl, and 2 mM dithiothreitol. The crystallization reservoir contained 90 ul of mother liquor (25 % w/v Polyethylene glycol 1,500 and 100 mM SPG (succinic acid, sodium dihydrogen phosphate, and glycine) buffer pH 5.0), and the crystallization drop contained 0.6 ul protein with ligands and 0.6 ul precipitant. Crystals were soaked in the mother liquor supplemented with 15 % v/v glycerol prior to freezing in liquid nitrogen.

データ収集

• 回折: 平均測定温度: 100 K / Serial crystal experiment: N
• 放射光源: 由来: シンクロトロン / サイト: SLS / ビームライン: X06DA / 波長: 0.99999 Å
• 検出器: タイプ: DECTRIS PILATUS 2M-F / 検出器: PIXEL / 日付: 2020年12月10日
• 放射: 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: 0.99999 Å / 相対比: 1
• 反射: 解像度: 2.908→203.543 Å / Num. obs: 169224 / % possible obs: 91.7 % / 冗長度: 3.5 % / B_iso Wilson estimate: 51.2 Ų / CC_1/2: 0.993 / R_merge(I) obs: 0.122 / R_pim(I) all: 0.076 / R_rim(I) all: 0.144 / Net I/σ(I): 5.9
• 反射 シェル: 解像度: 2.908→3.124 Å / 冗長度: 3 % / R_merge(I) obs: 0.501 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 8461 / CC_1/2: 0.548 / R_pim(I) all: 0.344 / R_rim(I) all: 0.611 / % possible all: 69.3

解析

ソフトウェア

名称	バージョン	分類
PHENIX	(1.20.1_4487: ???)	精密化
autoPROC		データ削減
STARANISO		データスケーリング
PHASER		位相決定

精密化

構造決定の手法: 分子置換 / 解像度: 2.91→43.74 Å / SU ML: 0.43 / 交差検証法: FREE R-VALUE / σ(F): 1.97 / 位相誤差: 30.68 / 立体化学のターゲット値: ML
詳細: Refinement was performed with PHENIX and BUSTER in combination with fast automatic visual model building in COOT. The model was systematically validated by using Molprobity. The model was refined in PHENIX with translation libration screw model and without non-crystallography symmetry and with riding hydrogens. Hydrogens were omitted in the deposited model.

	Rfactor	反射数	%反射
Rfree	0.278	8324	4.92 %
Rwork	0.2541	-	-
obs	0.2553	169113	64.78 %

• 溶媒の処理: 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL

精密化ステップ

サイクル: LAST / 解像度: 2.91→43.74 Å

	タンパク質	核酸	リガンド	溶媒	全体
原子数	84792	0	371	0	85163

拘束条件

Refine-ID	タイプ	Dev ideal	数
X-RAY DIFFRACTION	f_bond_d	0.01	87279
X-RAY DIFFRACTION	f_angle_d	1.274	118180
X-RAY DIFFRACTION	f_dihedral_angle_d	13.228	32423
X-RAY DIFFRACTION	f_chiral_restr	0.081	12620
X-RAY DIFFRACTION	f_plane_restr	0.005	15596

LS精密化 シェル

解像度 (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.91-2.94	0.2683	32	0.3551	567	X-RAY DIFFRACTION	7
2.94-2.98	0.4271	43	0.3588	968	X-RAY DIFFRACTION	12
2.98-3.01	0.4152	60	0.3523	1412	X-RAY DIFFRACTION	17
3.01-3.05	0.3492	97	0.3224	1577	X-RAY DIFFRACTION	19
3.05-3.09	0.4034	71	0.3153	1880	X-RAY DIFFRACTION	22
3.09-3.13	0.3798	137	0.3196	2138	X-RAY DIFFRACTION	26
3.13-3.18	0.346	111	0.3344	2426	X-RAY DIFFRACTION	29
3.18-3.23	0.337	170	0.3153	2827	X-RAY DIFFRACTION	34
3.23-3.28	0.3813	228	0.3105	2984	X-RAY DIFFRACTION	37
3.28-3.33	0.3573	170	0.3103	3384	X-RAY DIFFRACTION	41
3.33-3.39	0.3082	240	0.3172	3766	X-RAY DIFFRACTION	46
3.39-3.45	0.3075	231	0.2977	4031	X-RAY DIFFRACTION	49
3.45-3.51	0.261	201	0.2871	4358	X-RAY DIFFRACTION	52
3.51-3.59	0.294	305	0.2837	4714	X-RAY DIFFRACTION	58
3.59-3.66	0.3215	312	0.2828	5504	X-RAY DIFFRACTION	66
3.66-3.75	0.3372	293	0.285	6232	X-RAY DIFFRACTION	75
3.75-3.84	0.3067	332	0.2737	6810	X-RAY DIFFRACTION	83
3.84-3.95	0.3173	439	0.2815	7334	X-RAY DIFFRACTION	90
3.95-4.06	0.2931	404	0.2763	7971	X-RAY DIFFRACTION	96
4.06-4.19	0.2688	362	0.2525	8192	X-RAY DIFFRACTION	98
4.19-4.34	0.2806	325	0.2408	8272	X-RAY DIFFRACTION	99
4.34-4.52	0.2762	400	0.2286	8193	X-RAY DIFFRACTION	99
4.52-4.72	0.2411	301	0.2235	8360	X-RAY DIFFRACTION	99
4.72-4.97	0.2362	366	0.2276	8192	X-RAY DIFFRACTION	98
4.97-5.28	0.2657	535	0.2336	8151	X-RAY DIFFRACTION	99
5.28-5.69	0.2629	288	0.2467	8286	X-RAY DIFFRACTION	99
5.69-6.26	0.3116	447	0.256	8114	X-RAY DIFFRACTION	99
6.26-7.16	0.2741	473	0.2481	8104	X-RAY DIFFRACTION	99
7.16-9.01	0.246	404	0.2282	8130	X-RAY DIFFRACTION	98
9.01-43.74	0.2044	547	0.2196	7912	X-RAY DIFFRACTION	97

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	0.365	0.142	-0.0174	0.8182	-0.4997	0.5916	0.0233	0.4707	0.4334	-0.2495	-0.0422	-0.1213	-0.1894	0.0214	-0.0116	1.0186	0.4471	0.1758	1.1284	0.3956	-0.0629	31.1436	22.2833	-31.0159
2	0.7029	0.486	-0.6632	0.4036	-0.2104	1.1836	-0.1124	-0.2778	-0.0749	0.0574	-0.2166	-0.3876	0.4441	0.384	0.3355	0.8636	0.2428	0.0716	0.983	0.245	0.478	47.9666	22.1463	-15.638
3	0.8781	-0.1338	-0.4712	0.454	0.4459	1.5725	0.015	-0.2053	-0.0745	0.1895	-0.0475	0.1699	0.1755	-0.1127	0.0163	0.8391	0.3306	0.2318	0.9287	0.1131	0.2773	-34.2935	-16.775	30.9366
4	0.8423	0.5715	-0.8566	0.3964	-0.7382	2.9218	-0.2577	-0.0842	-0.4978	-0.0817	0.0204	-0.0711	1.2683	-0.1265	0.246	1.1659	0.3009	0.13	0.9363	0.0029	0.3615	-43.0695	-30.7924	15.2511
5	1.2656	0.6036	0.3762	1.1395	0.0684	0.8098	-0.0607	0.4187	0.1265	-0.3749	0.0653	0.3048	-0.058	-0.1669	-0.0014	0.8768	0.4054	-0.0459	1.1233	0.1208	0.3122	-35.2263	16.8648	-30.0543
6	1.7048	-0.3139	0.6015	0.5341	-0.7916	1.5935	-0.0802	-0.0198	0.6411	0.0648	0.055	0.033	-0.8016	-0.2206	0.0701	1.093	0.5742	0.0759	0.9101	0.0164	0.5542	-43.2753	30.9202	-13.9973
7	1.043	0.2532	0.015	1.0053	0.2361	1.3596	0.1609	-0.4653	0.1429	0.3445	-0.1563	-0.1526	-0.3507	0.154	-0.1008	1.0818	0.1566	-0.066	0.9521	-0.1833	0.3769	19.7923	35.7451	36.535
8	1.1892	0.3582	0.1739	0.8426	0.2237	0.7317	0.0469	-0.2706	0.2942	0.1907	-0.0454	0.0512	-0.39	-0.0743	-0.0506	0.9556	0.1854	0.0505	0.9013	-0.229	0.416	0.6374	35.9092	29.495
9	0.5561	0.2864	-0.1234	0.9054	0.5619	0.5544	0.1696	-0.3708	0.5847	0.1873	-0.206	0.2427	-0.5648	-0.2663	0.0216	1.318	0.4053	0.0482	1.009	-0.2439	0.704	-8.6152	53.8386	26.2704
10	0.6605	-0.4184	-0.9121	2.1041	1.0811	1.5157	0.1564	0.0321	0.6161	-0.1213	-0.3131	0.5267	-0.3874	-0.664	0.1245	1.1548	0.4178	0.0083	0.7784	-0.1493	0.7901	-4.1576	51.6228	14.85
11	1.0576	-0.0029	0.2565	0.4618	-0.297	1.716	0.0382	-0.3617	0.0397	0.296	-0.2311	-0.2748	-0.3262	0.2868	0.0919	1.0759	0.1508	-0.1557	0.9527	-0.0501	0.0224	36.5734	17.1074	29.5998
12	1.0829	1.6163	0.4463	3.5756	1.1041	0.3499	-0.1464	0.2611	0.5652	-0.0564	-0.2139	0.1116	-1.0416	0.2499	0.3854	1.367	-0.0041	-0.1479	1.0286	0.0855	0.4326	37.0876	33.7519	13.139
13	0.4509	0.2663	0.8824	0.1469	0.4914	2.063	-0.0769	-0.1529	0.3874	0.2835	-0.1048	-0.0724	-0.6468	-0.0655	0.1863	1.0885	0.1258	-0.0831	1.0001	0.0134	0.3585	44.2462	28.6737	13.621
14	1.1389	0.3159	0.0799	1.0538	0.4611	1.6162	0.1214	-0.3135	0.4358	0.2082	-0.0387	0.1098	0.0227	-0.1835	-0.0974	0.8758	0.3548	0.1648	0.7578	-0.0699	0.3612	-32.486	21.7663	30.8882
15	0.4253	-0.3668	-0.3703	0.921	-0.3211	1.2606	0.0949	0.2744	-0.2115	0.0424	-0.1934	0.3603	0.0107	-0.7702	0.0361	0.8735	0.4214	0.0543	0.8686	0.0242	0.4574	-46.81	21.6779	15.123
16	0.3924	-0.0563	0.0221	0.6775	-0.1599	0.6376	-0.0027	-0.2042	-0.3604	0.1962	-0.0534	-0.0257	0.1093	0.1111	0.0625	0.7983	0.3822	0.0196	1.1046	0.3144	0.1748	29.2257	-23.7972	30.3002
17	0.2826	-0.2072	0.1261	0.3936	-0.3119	0.5216	0.0129	-0.2695	-0.0493	0.3593	-0.1386	-0.2404	-0.0739	0.3626	0.1739	0.6779	0.2202	-0.0271	1.164	0.3726	0.3586	52.0677	-19.723	24.0234
18	2.6649	0.3506	1.8101	0.0987	-0.0358	2.6822	-0.2161	-0.0901	0.1999	0.2133	-0.1666	-0.2086	-0.9816	0.4083	0.3764	0.8786	0.272	0.1094	1.0184	0.2687	0.4888	48.0983	-15.1622	12.3164
19	0.276	-0.0969	0.5873	0.2538	-0.6079	2.163	-0.0456	-0.1337	-0.0097	0.0135	-0.2267	-0.302	-0.3299	0.6422	0.2895	0.7979	0.3797	0.0964	0.9552	0.3189	0.2725	47.2737	-23.9053	12.8666
20	1.0009	0.3064	-0.6382	0.549	0.0676	1.005	-0.0784	-0.2141	-0.2518	0.1421	-0.0296	0.1454	0.1147	0.0173	0.1076	0.9017	0.4335	0.1736	0.8848	0.1927	0.1855	-5.1477	-36.9327	30.665
21	0.182	-0.0749	0.3323	1.0188	-0.8563	1.1604	-0.024	-0.1093	-0.2569	-0.1787	-0.0893	-0.22	0.4806	0.6179	0.1391	1.0866	0.4634	0.1855	0.8581	0.1693	0.4654	6.077	-53.0132	16.2549
22	0.3207	0.3294	0.096	1.1413	0.4012	1.5444	0.0843	0.2974	-0.2393	-0.3638	0.0002	0.0763	0.1143	-0.3269	-0.0872	0.8501	0.2956	-0.1082	1.2227	-0.2577	0.2688	-33.9275	-21.7967	-29.8505
23	0.5633	0.276	1.0065	0.1725	0.1881	2.906	-0.1898	0.1158	0.1299	-0.0498	-0.2295	0.4715	-0.2401	-1.0517	0.3925	0.8464	0.3573	-0.1023	1.34	-0.2653	0.5821	-47.6644	-21.4713	-13.6002
24	1.8116	0.2362	0.3721	1.4845	0.2853	1.2463	-0.1024	0.4411	0.5996	-0.3064	0.0615	0.1878	-0.1684	0.0735	-0.0217	0.8817	0.2923	0.0717	0.9056	0.3228	0.4954	-2.843	40.4055	-29.5803
25	3.3385	0.9299	-1.2589	6.1298	-1.483	0.6921	-0.1314	-0.2449	-0.0239	0.4716	-0.4743	-0.3371	-0.7798	0.9679	0.6125	1.0404	0.1913	0.0153	0.9509	0.2711	0.6923	11.3085	49.0692	-13.1404
26	0.9873	0.3895	-0.1423	1.3907	-0.4644	2.1038	-0.2486	0.2378	0.4673	0.2662	0.182	0.029	-0.4662	0.0438	0.0574	1.0609	0.2835	0.0304	0.7021	0.1754	0.7142	3.3347	52.759	-13.6388
27	0.7798	-0.1556	-0.3288	0.5497	0.0123	0.7587	-0.1246	0.3358	-0.3295	-0.3101	0.0081	-0.0885	0.2926	-0.16	0.078	1.1292	0.2944	0.0373	0.9304	-0.3119	0.1937	1.7862	-39.7565	-30.6527
28	0.567	0.2477	0.144	1.367	1.1482	2.4176	0.1286	0.14	-0.1918	-0.1923	-0.1705	0.269	0.1064	-0.5641	0.0536	1.0337	0.3742	0.0153	0.8384	-0.0355	0.5	-5.2946	-51.8209	-14.633
29	0.5901	0.2271	-0.1612	0.4561	-0.0945	0.8333	-0.0704	0.3488	-0.0861	-0.281	-0.0564	-0.4115	0.191	0.0432	0.0877	1.0894	0.4199	0.279	1.1335	0.0024	0.0582	35.0257	-17.4881	-31.0079
30	1.7465	-0.1282	-1.7534	0.5465	0.5902	3.0399	-0.3009	0.2029	-0.5535	0.0624	-0.0245	-0.0364	1.1595	0.085	0.3873	1.0697	0.3951	0.2207	0.958	0.1838	0.4239	41.9853	-30.0187	-15.245
31	1.0693	0.4032	0.4152	0.9275	0.1261	0.4754	-0.12	-0.3504	0.3198	0.2864	0.0145	-0.1623	-0.1124	-0.1062	0.0829	0.3554	-0.0282	-0.1854	0.3307	-0.2171	0.6024	12.4149	-10.9024	132.4394
32	0.3474	0.2004	0.0099	0.917	0.4388	0.8279	-0.1904	-0.271	0.307	0.2296	0.1849	0.2957	-0.7043	-0.5072	0.1704	0.1988	-0.2004	-0.1944	0.1156	-0.2699	0.9473	1.0587	5.1608	118.1002
33	0.7169	0.2345	-0.1213	1.8628	-0.3432	0.8703	-0.0085	0.4576	-0.4851	-0.3201	0.0631	-0.304	0.2797	-0.0888	-0.092	0.3438	-0.0894	0.0319	0.3642	-0.2906	0.8559	9.9024	-88.0021	72.1847
34	0.2664	0.3144	0.6087	1.6068	1.1709	1.4039	-0.1142	0.1367	-0.2884	0.0148	-0.0497	0.5033	0.7645	-0.764	0.1338	0.4899	-0.4704	0.078	0.1574	-0.2496	1.2351	2.3644	-99.7484	88.2261
35	0.9403	-0.5945	-0.3086	1.5777	-0.1202	0.6543	-0.0816	-0.5814	-0.2907	0.4463	0.1286	-0.1547	0.2333	0.1265	-0.0197	0.5123	0.0204	-0.2615	0.3189	0.1672	0.7988	35.2917	-70.3113	133.6268
36	0.6362	-0.0038	-0.0296	0.061	0.1843	2.188	-0.0133	-0.2457	0.2102	0.2031	0.0136	-0.4677	-0.3651	1.0552	-0.0407	0.2869	-0.1067	-0.2354	0.3181	0.0166	1.2386	55.3049	-68.5662	119.8352
37	0.9264	0.0726	0.0949	1.1925	-0.1066	1.3128	0.0301	0.4188	0.2197	-0.3883	-0.0129	-0.2546	-0.1762	0.2651	-0.049	0.3235	-0.154	0.1164	0.5342	0.1721	0.5543	39.2539	-26.1159	71.0894
38	5.18	0.8063	-2.2153	1.4745	0.3402	1.7576	0.109	-0.1777	-0.6802	0.0907	-0.1747	-0.7171	0.1314	1.1186	0.1712	0.0809	-0.2701	0.1074	0.8092	0.3118	1.0846	59.9618	-29.2328	83.1692
39	0.5027	0.1152	-0.3891	0.771	-0.4254	0.8617	-0.053	0.2924	0.2126	-0.0896	0.0941	-0.1617	-0.3034	0.1737	-0.1018	0.0386	-0.3559	0.0129	0.1157	0.1527	0.7083	46.1155	-18.6316	95.2795
40	1.2954	-0.0523	0.4051	1.5318	0.0285	1.8164	-0.04	0.3864	0.1805	-0.5342	-0.0814	0.1681	-0.1415	-0.2024	0.0848	0.6743	-0.0475	-0.1511	0.3137	0.2276	0.5805	-11.0674	-11.6624	64.6237
41	0.8997	0.3212	0.1373	0.9393	0.1253	0.8826	0.0053	0.2015	0.363	-0.4589	-0.0208	0.0165	-0.279	-0.0246	0.0578	0.6672	-0.0587	-0.1013	0.3615	0.2332	0.5416	-4.23	-3.5101	66.0803
42	1.1702	-0.5368	0.3373	0.8869	0.3055	0.4846	-0.098	0.2163	0.2999	-0.3998	0.0105	-0.1789	-0.1271	0.0942	0.0319	0.4379	-0.0648	-0.0215	0.2692	0.1538	0.5754	14.1638	-15.7167	75.3935
43	0.0604	-0.039	-0.1862	1.6859	-0.7455	1.5608	0.061	0.2889	0.4176	-0.3626	-0.028	-0.4266	-0.6681	0.6106	0.0345	0.6476	-0.1716	-0.0595	0.2918	0.1775	1.0532	16.3984	5.0665	78.1635
44	0.0177	0.1168	-0.1836	1.3565	-0.4711	1.6936	-0.012	0.112	0.3361	-0.2219	0.0247	-0.3952	-0.6138	0.4003	0.0182	0.3824	-0.2382	-0.0775	0.195	0.0549	1.113	9.3453	4.1508	92.9025
45	1.2224	0.1301	0.3557	0.8941	-0.6362	0.8686	0.0466	0.4619	-0.3666	-0.4302	-0.1187	-0.4276	0.1793	0.2902	0.0698	0.3441	-0.0123	0.1631	0.3471	-0.1462	0.8052	43.2129	-65.8905	72.2512
46	0.6461	-0.5917	-0.3496	0.6571	-0.126	1.9284	0.1	0.2149	-0.5033	-0.2526	-0.2476	-0.0977	0.7236	0.2169	0.1308	0.2012	0.2313	-0.0632	0.2383	-0.1372	1.195	49.6464	-78.0171	88.5035
47	2.0431	0.0205	0.0755	1.1614	0.337	1.5429	-0.0095	0.5682	0.2084	-0.6289	-0.0827	0.1511	-0.2023	-0.1672	0.0802	0.4978	-0.0729	-0.2009	0.4138	0.0066	0.3982	-27.0841	-31.5802	70.2628
48	0.6164	0.4211	0.1875	0.8024	0.3821	2.7359	-0.0434	0.2298	0.7662	-0.3399	-0.147	0.399	-0.8263	-0.1364	0.236	0.4035	-0.0403	-0.1902	0.3754	-0.0741	0.9421	-35.6858	-17.1563	85.7191
49	1.014	0.1972	0.1098	1.2891	-0.021	0.7576	0.0851	0.5975	-0.5404	-0.4206	-0.0719	0.1055	0.2397	-0.0476	-0.0594	0.3207	-0.0816	-0.1101	0.4692	-0.2513	0.4982	-21.2738	-71.0391	70.3331
50	1.8722	0.9765	1.1041	0.6631	0.2416	1.1599	0.1925	0.0896	0.1473	-0.2387	-0.2465	0.4684	-0.4428	-0.8411	0.2594	0.0651	-0.3528	-0.1783	0.1795	-0.3398	0.7824	-41.2152	-68.7799	84.1338
51	0.7168	0.2525	-0.3115	0.8433	-0.1001	0.5936	-0.0027	-0.449	-0.3793	0.617	0.0845	-0.0812	0.4218	-0.1322	-0.0428	0.6514	-0.2707	-0.0649	0.3348	0.3503	0.7416	4.0041	-87.1291	132.3104
52	0.2186	0.4756	-0.0437	1.7143	-0.5272	0.8028	0.0909	-0.0993	-0.4154	0.385	0.0104	-0.8053	0.355	0.4299	0.0268	0.3268	-0.1251	-0.0971	0.2256	0.2301	1.2238	11.5511	-99.3107	116.5372
53	0.9267	-0.2487	0.0539	0.415	-0.401	0.604	-0.1194	-0.3933	0.2064	0.5609	-0.008	-0.2516	-0.1485	0.1452	0.0586	0.0674	-0.1545	-0.4131	0.2133	-0.1248	0.773	41.6158	-30.9267	132.5633
54	0.4997	0.4736	0.6756	0.6633	0.6969	1.2427	-0.0661	-0.0452	0.5262	0.189	-0.0894	-0.1304	-0.6678	0.1583	0.1362	0.2071	-0.2827	-0.2418	0.3443	-0.0143	1.058	50.2698	-16.9816	116.8614
55	1.0433	-0.2993	-0.0482	0.9151	0.1315	1.2174	-0.1468	-0.5955	0.0957	0.5648	0.0071	0.2527	-0.1138	-0.2428	0.0719	0.7203	-0.3182	0.3247	0.7815	-0.1522	0.2519	-32.5499	-50.397	137.9883
56	0.9267	-0.2062	0.4394	0.5576	0.2565	0.4947	-0.0251	-0.2846	-0.3245	0.4873	-0.0343	0.2215	0.2138	-0.1454	0.0422	0.6558	-0.2333	0.1917	0.4195	0.0822	0.529	-25.8196	-70.9013	128.9251
57	0.81	0.5939	-0.4576	0.7817	-0.8321	0.8748	-0.0558	-0.0352	-0.7082	0.1709	0.027	0.198	0.7067	-0.0679	0.1058	0.3062	-0.747	0.3285	0.2742	0.0339	0.6325	-36.3711	-77.9892	116.4612
58	1.1276	-0.1594	0.0758	1.1936	-0.1892	0.9031	-0.067	-0.4234	0.3205	0.4123	-0.0753	0.1964	-0.0179	-0.2642	0.1224	0.2707	-0.058	0.0484	0.5046	-0.2732	0.4467	-26.4599	-24.847	130.9618
59	0.9706	-0.2904	-0.8023	0.1551	-0.1554	2.0156	0.0435	-0.1712	-0.1316	0.0961	-0.1809	0.6625	0.3471	-1.04	0.1677	0.1727	0.03	-0.0178	0.4937	-0.2601	0.9592	-40.2362	-25.4981	114.7353

精密化 TLSグループ

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 272 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 273 through 448 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 3 through 272 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 273 through 448 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 2 through 272 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 273 through 448 )
7	X-RAY DIFFRACTION	7	chain 'D' and (resid 2 through 73 )
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 74 through 236 )
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 237 through 295 )
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 296 through 448 )
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 2 through 295 )
12	X-RAY DIFFRACTION	12	chain 'E' and (resid 296 through 323 )
13	X-RAY DIFFRACTION	13	chain 'E' and (resid 324 through 448 )
14	X-RAY DIFFRACTION	14	chain 'F' and (resid 2 through 295 )
15	X-RAY DIFFRACTION	15	chain 'F' and (resid 296 through 448 )
16	X-RAY DIFFRACTION	16	chain 'G' and (resid 2 through 236 )
17	X-RAY DIFFRACTION	17	chain 'G' and (resid 237 through 295 )
18	X-RAY DIFFRACTION	18	chain 'G' and (resid 296 through 323 )
19	X-RAY DIFFRACTION	19	chain 'G' and (resid 324 through 448 )
20	X-RAY DIFFRACTION	20	chain 'H' and (resid 2 through 236 )
21	X-RAY DIFFRACTION	21	chain 'H' and (resid 237 through 448 )
22	X-RAY DIFFRACTION	22	chain 'I' and (resid 2 through 295 )
23	X-RAY DIFFRACTION	23	chain 'I' and (resid 296 through 448 )
24	X-RAY DIFFRACTION	24	chain 'J' and (resid 2 through 295 )
25	X-RAY DIFFRACTION	25	chain 'J' and (resid 296 through 323 )
26	X-RAY DIFFRACTION	26	chain 'J' and (resid 324 through 448 )
27	X-RAY DIFFRACTION	27	chain 'K' and (resid 2 through 295 )
28	X-RAY DIFFRACTION	28	chain 'K' and (resid 296 through 448 )
29	X-RAY DIFFRACTION	29	chain 'L' and (resid 2 through 295 )
30	X-RAY DIFFRACTION	30	chain 'L' and (resid 296 through 448 )
31	X-RAY DIFFRACTION	31	chain 'P' and (resid 2 through 236 )
32	X-RAY DIFFRACTION	32	chain 'P' and (resid 237 through 448 )
33	X-RAY DIFFRACTION	33	chain 'Q' and (resid 3 through 295 )
34	X-RAY DIFFRACTION	34	chain 'Q' and (resid 296 through 448 )
35	X-RAY DIFFRACTION	35	chain 'S' and (resid 2 through 236 )
36	X-RAY DIFFRACTION	36	chain 'S' and (resid 237 through 448 )
37	X-RAY DIFFRACTION	37	chain 'T' and (resid 2 through 272 )
38	X-RAY DIFFRACTION	38	chain 'T' and (resid 273 through 395 )
39	X-RAY DIFFRACTION	39	chain 'T' and (resid 396 through 448 )
40	X-RAY DIFFRACTION	40	chain 'U' and (resid 2 through 73 )
41	X-RAY DIFFRACTION	41	chain 'U' and (resid 74 through 128 )
42	X-RAY DIFFRACTION	42	chain 'U' and (resid 129 through 236 )
43	X-RAY DIFFRACTION	43	chain 'U' and (resid 237 through 366 )
44	X-RAY DIFFRACTION	44	chain 'U' and (resid 367 through 448 )
45	X-RAY DIFFRACTION	45	chain 'V' and (resid 2 through 295 )
46	X-RAY DIFFRACTION	46	chain 'V' and (resid 296 through 448 )
47	X-RAY DIFFRACTION	47	chain 'X' and (resid 2 through 272 )
48	X-RAY DIFFRACTION	48	chain 'X' and (resid 273 through 448 )
49	X-RAY DIFFRACTION	49	chain 'Y' and (resid 2 through 236 )
50	X-RAY DIFFRACTION	50	chain 'Y' and (resid 237 through 448 )
51	X-RAY DIFFRACTION	51	chain 'Z' and (resid 2 through 295 )
52	X-RAY DIFFRACTION	52	chain 'Z' and (resid 296 through 448 )
53	X-RAY DIFFRACTION	53	chain 'a' and (resid 3 through 272 )
54	X-RAY DIFFRACTION	54	chain 'a' and (resid 273 through 448 )
55	X-RAY DIFFRACTION	55	chain 'b' and (resid 2 through 99 )
56	X-RAY DIFFRACTION	56	chain 'b' and (resid 100 through 272 )
57	X-RAY DIFFRACTION	57	chain 'b' and (resid 273 through 448 )
58	X-RAY DIFFRACTION	58	chain 'c' and (resid 2 through 295 )
59	X-RAY DIFFRACTION	59	chain 'c' and (resid 296 through 448 )