PDB-6mck: p97 D1D2 with CB5083 bound

基本情報

• 登録情報: データベース: PDB / ID: 6mck
• タイトル: p97 D1D2 with CB5083 bound
• 要素: Transitional endoplasmic reticulum ATPase
• キーワード: CHAPERONE / Hydrolase / VCP / p97 / CB-5083 / AAA ATPase / anticancer / drug

機能・相同性

分子機能:

: / flavin adenine dinucleotide catabolic process / VCP-NSFL1C complex / endosome to lysosome transport via multivesicular body sorting pathway / endoplasmic reticulum stress-induced pre-emptive quality control / cellular response to arsenite ion / BAT3 complex binding / Derlin-1 retrotranslocation complex / protein-DNA covalent cross-linking repair / cytoplasm protein quality control / positive regulation of protein K63-linked deubiquitination / positive regulation of oxidative phosphorylation / : / aggresome assembly / mitotic spindle disassembly / deubiquitinase activator activity / regulation of protein localization to chromatin / ubiquitin-modified protein reader activity / VCP-NPL4-UFD1 AAA ATPase complex / vesicle-fusing ATPase / cellular response to misfolded protein / positive regulation of mitochondrial membrane potential / negative regulation of protein localization to chromatin / K48-linked polyubiquitin modification-dependent protein binding / retrograde protein transport, ER to cytosol / regulation of aerobic respiration / stress granule disassembly / positive regulation of ATP biosynthetic process / regulation of synapse organization / ATPase complex / ubiquitin-specific protease binding / MHC class I protein binding / ubiquitin-like protein ligase binding / RHOH GTPase cycle / polyubiquitin modification-dependent protein binding / autophagosome maturation / endoplasmic reticulum to Golgi vesicle-mediated transport / negative regulation of hippo signaling / HSF1 activation / translesion synthesis / interstrand cross-link repair / ATP metabolic process / proteasomal protein catabolic process / Protein methylation / endoplasmic reticulum unfolded protein response / ERAD pathway / Attachment and Entry / lipid droplet / proteasome complex / viral genome replication / Josephin domain DUBs / N-glycan trimming in the ER and Calnexin/Calreticulin cycle / negative regulation of smoothened signaling pathway / macroautophagy / positive regulation of protein-containing complex assembly / Hh mutants are degraded by ERAD / Hedgehog ligand biogenesis / establishment of protein localization / Defective CFTR causes cystic fibrosis / Translesion Synthesis by POLH / positive regulation of non-canonical NF-kappaB signal transduction / ADP binding / ABC-family proteins mediated transport / autophagy / positive regulation of protein catabolic process / cytoplasmic stress granule / Aggrephagy / azurophil granule lumen / KEAP1-NFE2L2 pathway / Ovarian tumor domain proteases / positive regulation of canonical Wnt signaling pathway / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / double-strand break repair / E3 ubiquitin ligases ubiquitinate target proteins / site of double-strand break / Neddylation / cellular response to heat / ubiquitin-dependent protein catabolic process / protein phosphatase binding / secretory granule lumen / regulation of apoptotic process / proteasome-mediated ubiquitin-dependent protein catabolic process / ficolin-1-rich granule lumen / Attachment and Entry / protein ubiquitination / ciliary basal body / protein domain specific binding / DNA repair / intracellular membrane-bounded organelle / lipid binding / ubiquitin protein ligase binding / DNA damage response / Neutrophil degranulation / endoplasmic reticulum membrane / perinuclear region of cytoplasm / glutamatergic synapse / endoplasmic reticulum / protein-containing complex / ATP hydrolysis activity / RNA binding

ドメイン・相同性:

Arc Repressor Mutant, subunit A - #150 / Arc Repressor Mutant, subunit A / Vps4 C terminal oligomerisation domain / AAA ATPase, CDC48 family / Helicase, Ruva Protein; domain 3 - #60 / Cell division protein 48 (CDC48), N-terminal domain / CDC48, N-terminal subdomain / Cell division protein 48 (CDC48) N-terminal domain / CDC48, domain 2 / Cell division protein 48 (CDC48), domain 2 / Cell division protein 48 (CDC48) domain 2 / CDC48 domain 2-like superfamily / : / Aspartate decarboxylase-like domain superfamily / AAA ATPase, AAA+ lid domain / AAA+ lid domain / ATPase, AAA-type, conserved site / AAA-protein family signature. / Helicase, Ruva Protein; domain 3 / Helix non-globular / ATPase family associated with various cellular activities (AAA) / Special / ATPase, AAA-type, core / P-loop containing nucleotide triphosphate hydrolases / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / Rossmann fold / P-loop containing nucleoside triphosphate hydrolase / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta

構成要素:

Chem-JDP / Transitional endoplasmic reticulum ATPase

• 生物種: Homo sapiens (ヒト)
• 手法: X線回折 / シンクロトロン / 分子置換 / 解像度: 3.77 Å
• データ登録者: Xia, D. / Tang, W.K.
• 引用: ジャーナル: Mol. Pharmacol. / 年: 2019; タイトル: Structural Basis of p97 Inhibition by the Site-Selective Anticancer Compound CB-5083.; 著者: Tang, W.K. / Odzorig, T. / Jin, W. / Xia, D.

履歴

登録	2018年8月31日	登録サイト: RCSB / 処理サイト: RCSB
改定 1.0	2019年1月23日	Provider: repository / タイプ: Initial release
改定 1.1	2019年1月30日	Group: Data collection / Database references / カテゴリ: citation Item: _citation.journal_abbrev / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
改定 1.2	2019年2月13日	Group: Data collection / Database references / カテゴリ: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation.year
改定 1.3	2024年3月13日	Group: Data collection / Database references / Refinement description カテゴリ: chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
改定 1.4	2025年6月11日	Group: Structure summary / カテゴリ: chem_comp / pdbx_entry_details / Item: _chem_comp.pdbx_synonyms

集合体

登録構造単位

A: Transitional endoplasmic reticulum ATPase

B: Transitional endoplasmic reticulum ATPase

C: Transitional endoplasmic reticulum ATPase

D: Transitional endoplasmic reticulum ATPase

E: Transitional endoplasmic reticulum ATPase

F: Transitional endoplasmic reticulum ATPase

G: Transitional endoplasmic reticulum ATPase

H: Transitional endoplasmic reticulum ATPase

I: Transitional endoplasmic reticulum ATPase

J: Transitional endoplasmic reticulum ATPase

K: Transitional endoplasmic reticulum ATPase

L: Transitional endoplasmic reticulum ATPase

ヘテロ分子

概要:

• 811 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)	811,029	24
ポリマ－	806,067	12
非ポリマー	4,962	12
水	576	32

1

概要:

• 登録構造と同一
• 登録者・ソフトウェアが定義した集合体

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	75530 Å2
ΔGint	-235 kcal/mol
Surface area	243850 Å2
手法	PISA

単位格子

Length a, b, c (Å)	127.410, 263.830, 164.130
Angle α, β, γ (deg.)	90.00, 103.67, 90.00
Int Tables number	4
Space group name H-M	P1211

非結晶学的対称性 (NCS)

NCSドメイン:

ID	Ens-ID	詳細
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	B
2	12	C
1	13	B
2	13	D
1	14	B
2	14	E
1	15	B
2	15	F
1	16	B
2	16	G
1	17	B
2	17	H
1	18	B
2	18	I
1	19	B
2	19	J
1	20	B
2	20	K
1	21	B
2	21	L
1	22	C
2	22	D
1	23	C
2	23	E
1	24	C
2	24	F
1	25	C
2	25	G
1	26	C
2	26	H
1	27	C
2	27	I
1	28	C
2	28	J
1	29	C
2	29	K
1	30	C
2	30	L
1	31	D
2	31	E
1	32	D
2	32	F
1	33	D
2	33	G
1	34	D
2	34	H
1	35	D
2	35	I
1	36	D
2	36	J
1	37	D
2	37	K
1	38	D
2	38	L
1	39	E
2	39	F
1	40	E
2	40	G
1	41	E
2	41	H
1	42	E
2	42	I
1	43	E
2	43	J
1	44	E
2	44	K
1	45	E
2	45	L
1	46	F
2	46	G
1	47	F
2	47	H
1	48	F
2	48	I
1	49	F
2	49	J
1	50	F
2	50	K
1	51	F
2	51	L
1	52	G
2	52	H
1	53	G
2	53	I
1	54	G
2	54	J
1	55	G
2	55	K
1	56	G
2	56	L
1	57	H
2	57	I
1	58	H
2	58	J
1	59	H
2	59	K
1	60	H
2	60	L
1	61	I
2	61	J
1	62	I
2	62	K
1	63	I
2	63	L
1	64	J
2	64	K
1	65	J
2	65	L
1	66	K
2	66	L

NCSドメイン領域:

Component-ID: _ / Beg auth comp-ID: ARG / Beg label comp-ID: ARG / End auth comp-ID: GLN / End label comp-ID: GLN / Refine code: _ / Auth seq-ID: 210 - 763 / Label seq-ID: 2 - 555

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	A	A
2	4	E	E
1	5	A	A
2	5	F	F
1	6	A	A
2	6	G	G
1	7	A	A
2	7	H	H
1	8	A	A
2	8	I	I
1	9	A	A
2	9	J	J
1	10	A	A
2	10	K	K
1	11	A	A
2	11	L	L
1	12	B	B
2	12	C	C
1	13	B	B
2	13	D	D
1	14	B	B
2	14	E	E
1	15	B	B
2	15	F	F
1	16	B	B
2	16	G	G
1	17	B	B
2	17	H	H
1	18	B	B
2	18	I	I
1	19	B	B
2	19	J	J
1	20	B	B
2	20	K	K
1	21	B	B
2	21	L	L
1	22	C	C
2	22	D	D
1	23	C	C
2	23	E	E
1	24	C	C
2	24	F	F
1	25	C	C
2	25	G	G
1	26	C	C
2	26	H	H
1	27	C	C
2	27	I	I
1	28	C	C
2	28	J	J
1	29	C	C
2	29	K	K
1	30	C	C
2	30	L	L
1	31	D	D
2	31	E	E
1	32	D	D
2	32	F	F
1	33	D	D
2	33	G	G
1	34	D	D
2	34	H	H
1	35	D	D
2	35	I	I
1	36	D	D
2	36	J	J
1	37	D	D
2	37	K	K
1	38	D	D
2	38	L	L
1	39	E	E
2	39	F	F
1	40	E	E
2	40	G	G
1	41	E	E
2	41	H	H
1	42	E	E
2	42	I	I
1	43	E	E
2	43	J	J
1	44	E	E
2	44	K	K
1	45	E	E
2	45	L	L
1	46	F	F
2	46	G	G
1	47	F	F
2	47	H	H
1	48	F	F
2	48	I	I
1	49	F	F
2	49	J	J
1	50	F	F
2	50	K	K
1	51	F	F
2	51	L	L
1	52	G	G
2	52	H	H
1	53	G	G
2	53	I	I
1	54	G	G
2	54	J	J
1	55	G	G
2	55	K	K
1	56	G	G
2	56	L	L
1	57	H	H
2	57	I	I
1	58	H	H
2	58	J	J
1	59	H	H
2	59	K	K
1	60	H	H
2	60	L	L
1	61	I	I
2	61	J	J
1	62	I	I
2	62	K	K
1	63	I	I
2	63	L	L
1	64	J	J
2	64	K	K
1	65	J	J
2	65	L	L
1	66	K	K
2	66	L	L

NCSアンサンブル:

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66

要素

#1: タンパク質

A B C D E F G H I J K L
Transitional endoplasmic reticulum ATPase / TER ATPase / 15S Mg(2+)-ATPase p97 subunit / Valosin-containing protein / VCP

詳細:

分子量: 67172.289 Da / 分子数: 12 / 由来タイプ: 組換発現 / 由来: (組換発現) Homo sapiens (ヒト) / 遺伝子: VCP / 発現宿主: Escherichia coli (大腸菌) / 参照: UniProt: P55072, vesicle-fusing ATPase

#2: 化合物

A-900 B-900 C-900 D-900 E-900 F-900 G-900 H-900 I-900 J-900 K-900 L-900
ChemComp-JDP / 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide / CB-5083 / CB-5083

詳細:

分子量: 413.472 Da / 分子数: 12 / 由来タイプ: 合成 / 式: C₂₄H₂₃N₅O₂

#3: 水

ChemComp-HOH / water

詳細:

分子量: 18.015 Da / 分子数: 32 / 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: 3.33 ų/Da / 溶媒含有率: 63.01 %
• 結晶化: 温度: 289 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 4.5 ; 詳細: 0.1 M sodium citrate, pH 4.5, 250 mM Tri-sodium citrate and 15 % PEG3350

データ収集

• 回折: 平均測定温度: 100 K
• 放射光源: 由来: シンクロトロン / サイト: APS / ビームライン: 22-ID / 波長: 1 Å
• 検出器: タイプ: DECTRIS EIGER X 16M / 検出器: PIXEL / 日付: 2018年4月5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: 1 Å / 相対比: 1
• 反射: 解像度: 3.77→50 Å / Num. obs: 89790 / % possible obs: 83.9 % / 冗長度: 3.8 % / Net I/σ(I): 9.91
• 反射 シェル: 解像度: 3.77→3.94 Å

解析

ソフトウェア

名称	バージョン	分類
REFMAC	5.8.0230	精密化
DENZO		データ削減
SCALEPACK		データスケーリング
MOLREP		位相決定

精密化

構造決定の手法: 分子置換 / 解像度: 3.77→35.03 Å / Cor.coef. F_o:F_c: 0.931 / Cor.coef. F_o:F_c free: 0.912 / SU B: 123.715 / SU ML: 0.729 / 交差検証法: THROUGHOUT / ESU R Free: 0.935 / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	反射数	%反射	Selection details
Rfree	0.26452	3737	5 %	RANDOM
Rwork	0.22238	-	-	-
obs	0.22448	71561	71.21 %	-

• 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

原子変位パラメータ

B_iso mean: 191.093 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	1.52 Å2	0 Å2	-1.33 Å2
2-	-	-4.04 Å2	0 Å2
3-	-	-	2.83 Å2

精密化ステップ

サイクル: 1 / 解像度: 3.77→35.03 Å

	タンパク質	核酸	リガンド	溶媒	全体
原子数	48036	0	372	32	48440

拘束条件

Refine-ID	タイプ	Dev ideal	Dev ideal target	数
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.014	49236
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	45660
X-RAY DIFFRACTION	r_angle_refined_deg	1.289	1.67	66420
X-RAY DIFFRACTION	r_angle_other_deg	0.892	1.637	107244
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	11.805	5	6060
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.346	21.385	2772
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.596	15	9000
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.412	15	480
X-RAY DIFFRACTION	r_chiral_restr	0.06	0.2	6504
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	55260
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	8388
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	10.232	15.978	24384
X-RAY DIFFRACTION	r_mcbond_other	10.232	15.978	24383
X-RAY DIFFRACTION	r_mcangle_it	16.716	23.961	30396
X-RAY DIFFRACTION	r_mcangle_other	16.715	23.961	30397
X-RAY DIFFRACTION	r_scbond_it	9.862	17.011	24852
X-RAY DIFFRACTION	r_scbond_other	9.862	17.011	24853
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	16.781	25.089	36025
X-RAY DIFFRACTION	r_long_range_B_refined	24.4		59255
X-RAY DIFFRACTION	r_long_range_B_other	24.4		59256
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / タイプ: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	数	Rms dev position (Å)
1	1	A	16596	0.01
1	2	B	16596	0.01
2	1	A	16594	0.01
2	2	C	16594	0.01
3	1	A	16609	0.01
3	2	D	16609	0.01
4	1	A	16599	0.01
4	2	E	16599	0.01
5	1	A	16582	0.02
5	2	F	16582	0.02
6	1	A	16588	0.01
6	2	G	16588	0.01
7	1	A	16588	0.01
7	2	H	16588	0.01
8	1	A	16592	0.01
8	2	I	16592	0.01
9	1	A	16606	0.01
9	2	J	16606	0.01
10	1	A	16591	0.01
10	2	K	16591	0.01
11	1	A	16609	0.01
11	2	L	16609	0.01
12	1	B	16591	0.02
12	2	C	16591	0.02
13	1	B	16602	0.01
13	2	D	16602	0.01
14	1	B	16611	0.01
14	2	E	16611	0.01
15	1	B	16592	0.01
15	2	F	16592	0.01
16	1	B	16592	0.02
16	2	G	16592	0.02
17	1	B	16597	0.01
17	2	H	16597	0.01
18	1	B	16606	0.01
18	2	I	16606	0.01
19	1	B	16603	0.02
19	2	J	16603	0.02
20	1	B	16600	0.01
20	2	K	16600	0.01
21	1	B	16598	0.01
21	2	L	16598	0.01
22	1	C	16600	0.01
22	2	D	16600	0.01
23	1	C	16598	0.01
23	2	E	16598	0.01
24	1	C	16600	0.01
24	2	F	16600	0.01
25	1	C	16586	0.01
25	2	G	16586	0.01
26	1	C	16590	0.01
26	2	H	16590	0.01
27	1	C	16590	0.02
27	2	I	16590	0.02
28	1	C	16608	0.01
28	2	J	16608	0.01
29	1	C	16590	0.02
29	2	K	16590	0.02
30	1	C	16600	0.01
30	2	L	16600	0.01
31	1	D	16602	0.01
31	2	E	16602	0.01
32	1	D	16590	0.02
32	2	F	16590	0.02
33	1	D	16605	0.01
33	2	G	16605	0.01
34	1	D	16598	0.01
34	2	H	16598	0.01
35	1	D	16599	0.01
35	2	I	16599	0.01
36	1	D	16627	0.01
36	2	J	16627	0.01
37	1	D	16603	0.01
37	2	K	16603	0.01
38	1	D	16620	0.01
38	2	L	16620	0.01
39	1	E	16588	0.02
39	2	F	16588	0.02
40	1	E	16587	0.01
40	2	G	16587	0.01
41	1	E	16601	0
41	2	H	16601	0
42	1	E	16602	0.01
42	2	I	16602	0.01
43	1	E	16612	0.01
43	2	J	16612	0.01
44	1	E	16592	0.01
44	2	K	16592	0.01
45	1	E	16604	0.01
45	2	L	16604	0.01
46	1	F	16585	0.02
46	2	G	16585	0.02
47	1	F	16580	0.02
47	2	H	16580	0.02
48	1	F	16590	0.01
48	2	I	16590	0.01
49	1	F	16596	0.02
49	2	J	16596	0.02
50	1	F	16590	0.01
50	2	K	16590	0.01
51	1	F	16598	0.02
51	2	L	16598	0.02
52	1	G	16577	0.01
52	2	H	16577	0.01
53	1	G	16583	0.01
53	2	I	16583	0.01
54	1	G	16595	0.01
54	2	J	16595	0.01
55	1	G	16575	0.01
55	2	K	16575	0.01
56	1	G	16596	0.01
56	2	L	16596	0.01
57	1	H	16588	0.01
57	2	I	16588	0.01
58	1	H	16601	0.01
58	2	J	16601	0.01
59	1	H	16594	0.01
59	2	K	16594	0.01
60	1	H	16600	0.01
60	2	L	16600	0.01
61	1	I	16604	0.01
61	2	J	16604	0.01
62	1	I	16594	0.01
62	2	K	16594	0.01
63	1	I	16600	0.01
63	2	L	16600	0.01
64	1	J	16599	0.01
64	2	K	16599	0.01
65	1	J	16616	0.01
65	2	L	16616	0.01
66	1	K	16597	0.01
66	2	L	16597	0.01

LS精密化 シェル

解像度: 3.773→3.871 Å / Total num. of bins used: 20

	Rfactor	反射数	%反射
Rfree	0.443	22	-
Rwork	0.449	487	-
obs	-	-	6.5 %

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	0.3423	0.0016	-0.3872	0.1546	0.1999	1.1011	0.2142	-0.0222	-0.163	0.1528	0.0162	-0.2103	-0.003	-0.0882	-0.2304	0.2446	-0.034	-0.2975	0.2749	0.3172	0.6743	63.6914	-10.5932	65.721
2	1.328	0.3344	-0.9155	0.1405	-0.144	0.7709	0.0407	-0.0358	-0.0719	0.0865	0.0277	-0.119	0.1116	0.096	-0.0684	0.1663	-0.0192	-0.1007	0.6375	0.1699	0.3387	61.8522	25.6457	60.6726
3	0.4753	-0.0741	0.3577	0.0318	-0.172	2.6111	0.1348	0.1467	-0.3272	0.0079	-0.0187	-0.0432	-0.1048	0.2741	-0.1162	0.1078	0.0929	-0.1487	0.1751	-0.0076	0.8427	71.7141	-13.8095	33.2533
4	0.1515	0.0509	0.2152	0.0696	0.4153	3.0375	-0.0723	0.0143	-0.165	-0.0265	0.0718	-0.0715	-0.062	0.045	0.0005	0.1287	0.0996	0.2407	0.4527	-0.0087	0.5865	68.1734	21.6736	25.0623
5	1.8529	0.3061	-0.1087	0.0875	-0.0862	0.1708	-0.0913	0.0459	-0.1149	-0.1255	-0.0154	-0.0875	0.2414	-0.0621	0.1067	0.5214	0.0738	-0.0071	0.1774	-0.2765	0.5319	47.892	-20.7733	10.7297
6	1.735	-0.041	0.6577	0.1812	0.1241	0.4212	0.0419	-0.0717	-0.2604	-0.2314	0.1176	-0.1276	-0.1082	-0.0305	-0.1595	0.5014	-0.0371	0.0995	0.389	-0.229	0.2297	40.512	13.9582	2.1471
7	0.932	-0.6497	-0.6333	0.4911	0.3714	0.855	0.1729	-0.0584	-0.1054	-0.2598	0.0345	0.1505	0.0832	-0.0643	-0.2073	0.4158	-0.1107	-0.2285	0.1808	-0.1369	0.5089	15.9851	-24.3985	20.3637
8	1.3435	-0.0499	-1.0743	0.1258	0.1849	1.1448	0.0167	0.0249	-0.015	-0.058	0.0901	-0.0103	0.0469	-0.0498	-0.1068	0.2155	-0.1569	-0.0434	0.4102	-0.119	0.4418	6.7098	10.5655	14.9111
9	1.0189	0.0227	0.2576	0.2572	0.5592	1.3099	0.0797	-0.224	-0.3666	-0.0826	-0.0146	0.0665	-0.093	-0.1598	-0.0652	0.3071	-0.2249	-0.1171	0.2735	0.2814	0.5225	7.8819	-21.0218	52.6981
10	0.1356	0.0528	0.095	0.4254	0.9295	2.2332	0.0484	-0.0969	0.0425	0.0662	0.1132	0.0133	0.1821	-0.0352	-0.1616	0.1628	-0.1362	0.1551	0.5564	0.1551	0.4474	0.3431	14.7527	50.6943
11	0.2664	0.3381	-0.1007	0.7471	-0.5108	0.4999	0.1568	-0.0907	-0.1193	0.0952	-0.0048	0.0089	0.079	-0.096	-0.152	0.4128	-0.1611	-0.1895	0.4924	0.3007	0.232	31.8456	-14.1772	75.2886
12	1.3644	0.7207	0.4021	0.5426	0.0215	0.3489	0.0819	-0.0987	-0.2215	0.1319	0.0523	-0.0559	-0.1063	-0.1046	-0.1342	0.4015	-0.0787	0.0188	0.6242	0.152	0.1147	27.9508	22.2185	73.4537
13	0.5838	-0.0036	-0.3534	0.1329	-0.1806	0.8524	-0.0378	-0.1788	0.1418	-0.0779	0.1016	0.1959	0.0185	0.0002	-0.0638	0.3323	0.0769	-0.3559	0.1205	-0.0087	0.5742	-9.392	87.347	18.7272
14	0.2672	-0.1113	-0.1605	0.2963	0.6698	1.9535	-0.0779	-0.087	0.0834	-0.0828	0.0592	0.1228	-0.0551	-0.0063	0.0187	0.2261	0.0203	-0.1605	0.4092	0.0204	0.458	-6.0801	50.9857	20.9294
15	1.8429	-0.004	0.301	0.1688	-0.0731	0.1171	-0.0772	-0.0011	0.3208	-0.3074	0.132	0.2324	0.0892	-0.009	-0.0548	0.7252	-0.1958	-0.439	0.1871	0.1536	0.3829	13.9054	87.5632	-5.3492
16	2.3891	-0.0162	-0.9226	0.0638	0.0252	0.3686	-0.0487	0.0158	0.1427	-0.1738	0.0932	0.0739	-0.0204	0.0461	-0.0445	0.6757	-0.0487	-0.2137	0.3824	0.0893	0.113	21.081	51.7032	-3.4442
17	0.5936	0.044	0.4403	0.4466	-0.0366	0.6865	-0.1394	-0.0303	0.1867	-0.3473	0.0834	-0.0004	0.025	0.0876	0.056	0.7027	-0.1964	-0.1016	0.2157	0.1071	0.2438	45.9633	93.5636	2.7886
18	1.7457	-0.1817	1.037	0.1074	-0.1735	0.854	-0.0385	-0.0526	0.0051	-0.1592	0.1448	-0.0056	-0.0476	0.0291	-0.1064	0.466	-0.249	0.1534	0.4485	0.0011	0.2164	55.0865	58.459	7.6482
19	0.1593	0.0167	-0.1971	0.2984	-0.0704	1.1412	-0.0701	-0.1039	0.216	-0.177	-0.0028	-0.0959	0.1135	0.0707	0.0729	0.4839	-0.1737	-0.0715	0.2066	-0.1395	0.4576	54.6319	99.6741	34.7433
20	0.0439	0.0186	-0.1186	0.1104	-0.1675	2.185	-0.0258	-0.1008	0.023	-0.0506	0.0383	-0.1698	-0.0955	-0.0589	-0.0124	0.3154	-0.1471	0.0204	0.4992	-0.1264	0.352	62.1754	64.8941	43.1245
21	1.8723	0.6784	-0.7069	0.456	-0.6888	1.2061	-0.0432	-0.2996	0.1327	-0.0575	-0.1302	-0.0153	0.0269	0.0155	0.1735	0.4195	-0.0405	-0.0397	0.3137	-0.347	0.449	31.2076	99.6435	58.5853
22	2.1965	0.7588	-1.0845	0.3164	-0.3563	0.5621	0.0876	-0.1381	0.1209	0.0522	-0.0006	-0.049	-0.0201	-0.0106	-0.0871	0.4121	-0.0574	-0.0006	0.5761	-0.2068	0.1763	35.0955	64.2952	67.2349
23	0.3547	0.272	0.2349	0.4086	0.3138	0.6612	-0.0549	-0.0141	0.2227	0.0449	0.0592	0.1017	0.057	-0.0238	-0.0043	0.2793	0.0557	-0.0239	0.2456	-0.3099	0.6277	-0.7817	93.4581	50.6287
24	0.6221	0.5895	0.8202	0.5851	0.8143	1.1842	-0.0457	-0.1552	0.2061	-0.0037	-0.0433	0.1791	-0.0578	-0.0277	0.0891	0.0994	0.1137	0.1356	0.5492	-0.1657	0.5148	0.9661	57.3217	56.1818

精密化 TLSグループ

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	210 - 460
2	X-RAY DIFFRACTION	2	A	481 - 900
3	X-RAY DIFFRACTION	3	B	210 - 460
4	X-RAY DIFFRACTION	4	B	481 - 900
5	X-RAY DIFFRACTION	5	C	210 - 460
6	X-RAY DIFFRACTION	6	C	481 - 900
7	X-RAY DIFFRACTION	7	D	210 - 460
8	X-RAY DIFFRACTION	8	D	481 - 900
9	X-RAY DIFFRACTION	9	E	210 - 460
10	X-RAY DIFFRACTION	10	E	481 - 900
11	X-RAY DIFFRACTION	11	F	210 - 460
12	X-RAY DIFFRACTION	12	F	481 - 900
13	X-RAY DIFFRACTION	13	G	210 - 460
14	X-RAY DIFFRACTION	14	G	481 - 900
15	X-RAY DIFFRACTION	15	H	210 - 460
16	X-RAY DIFFRACTION	16	H	481 - 900
17	X-RAY DIFFRACTION	17	I	210 - 460
18	X-RAY DIFFRACTION	18	I	481 - 900
19	X-RAY DIFFRACTION	19	J	210 - 460
20	X-RAY DIFFRACTION	20	J	481 - 900
21	X-RAY DIFFRACTION	21	K	210 - 460
22	X-RAY DIFFRACTION	22	K	481 - 900
23	X-RAY DIFFRACTION	23	L	210 - 460
24	X-RAY DIFFRACTION	24	L	481 - 900