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- PDB-3hf9: Crystal Structure of Mycobacterium Tuberculosis Proteasome open-g... -

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基本情報

登録情報
データベース: PDB / ID: 3hf9
タイトルCrystal Structure of Mycobacterium Tuberculosis Proteasome open-gate mutant modified by inhibitor GL1
要素
  • Proteasome (Alpha subunit) PrcA
  • Proteasome (Beta subunit) PrcB
キーワードHYDROLASE / Binding Sites / Oxazolidin-2-one / Mycobacterium tuberculosis / Protease Inhibitors / Proteasome Endopeptidase Complex / Protein Subunits / Substrate Specificity / open gate / mutant / Proteasome
機能・相同性
機能・相同性情報


symbiont-mediated perturbation of host defenses / cell wall / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / threonine-type endopeptidase activity / proteasome core complex, alpha-subunit complex / proteasomal protein catabolic process / proteolysis involved in protein catabolic process / peptidoglycan-based cell wall / modification-dependent protein catabolic process ...symbiont-mediated perturbation of host defenses / cell wall / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / threonine-type endopeptidase activity / proteasome core complex, alpha-subunit complex / proteasomal protein catabolic process / proteolysis involved in protein catabolic process / peptidoglycan-based cell wall / modification-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / plasma membrane / cytoplasm
類似検索 - 分子機能
Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome B-type subunit / Proteasome beta-type subunit profile. / : / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome subunit ...Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome B-type subunit / Proteasome beta-type subunit profile. / : / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
類似検索 - ドメイン・相同性
Proteasome subunit alpha / Proteasome subunit beta / Proteasome subunit alpha
類似検索 - 構成要素
生物種Mycobacterium tuberculosis (結核菌)
手法X線回折 / シンクロトロン / 分子置換 / 解像度: 2.878 Å
データ登録者Li, D. / Li, H.
引用ジャーナル: Nature / 年: 2009
タイトル: Inhibitors selective for mycobacterial versus human proteasomes.
著者: Lin, G. / Li, D. / de Carvalho, L.P. / Deng, H. / Tao, H. / Vogt, G. / Wu, K. / Schneider, J. / Chidawanyika, T. / Warren, J.D. / Li, H. / Nathan, C.
履歴
登録2009年5月11日登録サイト: RCSB / 処理サイト: RCSB
改定 1.02009年9月15日Provider: repository / タイプ: Initial release
改定 1.12011年7月13日Group: Version format compliance
改定 1.22019年7月24日Group: Data collection / Derived calculations / Refinement description
カテゴリ: software / struct_conn
Item: _software.classification / _software.name ..._software.classification / _software.name / _software.version / _struct_conn.pdbx_leaving_atom_flag
改定 1.32023年9月6日Group: Data collection / Database references / Refinement description
カテゴリ: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details
改定 1.42023年11月22日Group: Data collection / カテゴリ: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

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構造の表示

構造ビューア分子:
MolmilJmol/JSmol

ダウンロードとリンク

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集合体

登録構造単位
A: Proteasome (Alpha subunit) PrcA
B: Proteasome (Alpha subunit) PrcA
D: Proteasome (Alpha subunit) PrcA
F: Proteasome (Alpha subunit) PrcA
I: Proteasome (Alpha subunit) PrcA
K: Proteasome (Alpha subunit) PrcA
M: Proteasome (Alpha subunit) PrcA
O: Proteasome (Alpha subunit) PrcA
Q: Proteasome (Alpha subunit) PrcA
S: Proteasome (Alpha subunit) PrcA
U: Proteasome (Alpha subunit) PrcA
W: Proteasome (Alpha subunit) PrcA
Y: Proteasome (Alpha subunit) PrcA
1: Proteasome (Alpha subunit) PrcA
a: Proteasome (Alpha subunit) PrcA
b: Proteasome (Alpha subunit) PrcA
d: Proteasome (Alpha subunit) PrcA
f: Proteasome (Alpha subunit) PrcA
i: Proteasome (Alpha subunit) PrcA
k: Proteasome (Alpha subunit) PrcA
m: Proteasome (Alpha subunit) PrcA
o: Proteasome (Alpha subunit) PrcA
q: Proteasome (Alpha subunit) PrcA
s: Proteasome (Alpha subunit) PrcA
u: Proteasome (Alpha subunit) PrcA
w: Proteasome (Alpha subunit) PrcA
y: Proteasome (Alpha subunit) PrcA
3: Proteasome (Alpha subunit) PrcA
H: Proteasome (Beta subunit) PrcB
C: Proteasome (Beta subunit) PrcB
E: Proteasome (Beta subunit) PrcB
G: Proteasome (Beta subunit) PrcB
J: Proteasome (Beta subunit) PrcB
L: Proteasome (Beta subunit) PrcB
N: Proteasome (Beta subunit) PrcB
P: Proteasome (Beta subunit) PrcB
R: Proteasome (Beta subunit) PrcB
T: Proteasome (Beta subunit) PrcB
V: Proteasome (Beta subunit) PrcB
X: Proteasome (Beta subunit) PrcB
Z: Proteasome (Beta subunit) PrcB
2: Proteasome (Beta subunit) PrcB
h: Proteasome (Beta subunit) PrcB
c: Proteasome (Beta subunit) PrcB
e: Proteasome (Beta subunit) PrcB
g: Proteasome (Beta subunit) PrcB
j: Proteasome (Beta subunit) PrcB
l: Proteasome (Beta subunit) PrcB
n: Proteasome (Beta subunit) PrcB
p: Proteasome (Beta subunit) PrcB
r: Proteasome (Beta subunit) PrcB
t: Proteasome (Beta subunit) PrcB
v: Proteasome (Beta subunit) PrcB
x: Proteasome (Beta subunit) PrcB
z: Proteasome (Beta subunit) PrcB
4: Proteasome (Beta subunit) PrcB


分子量 (理論値)分子数
合計 (水以外)1,435,62356
ポリマ－1,435,62356
非ポリマー00
水2,468137
1
A: Proteasome (Alpha subunit) PrcA
B: Proteasome (Alpha subunit) PrcA
D: Proteasome (Alpha subunit) PrcA
F: Proteasome (Alpha subunit) PrcA
I: Proteasome (Alpha subunit) PrcA
K: Proteasome (Alpha subunit) PrcA
M: Proteasome (Alpha subunit) PrcA
O: Proteasome (Alpha subunit) PrcA
Q: Proteasome (Alpha subunit) PrcA
S: Proteasome (Alpha subunit) PrcA
U: Proteasome (Alpha subunit) PrcA
W: Proteasome (Alpha subunit) PrcA
Y: Proteasome (Alpha subunit) PrcA
1: Proteasome (Alpha subunit) PrcA
H: Proteasome (Beta subunit) PrcB
C: Proteasome (Beta subunit) PrcB
E: Proteasome (Beta subunit) PrcB
G: Proteasome (Beta subunit) PrcB
J: Proteasome (Beta subunit) PrcB
L: Proteasome (Beta subunit) PrcB
N: Proteasome (Beta subunit) PrcB
P: Proteasome (Beta subunit) PrcB
R: Proteasome (Beta subunit) PrcB
T: Proteasome (Beta subunit) PrcB
V: Proteasome (Beta subunit) PrcB
X: Proteasome (Beta subunit) PrcB
Z: Proteasome (Beta subunit) PrcB
2: Proteasome (Beta subunit) PrcB


分子量 (理論値)分子数
合計 (水以外)717,81128
ポリマ－717,81128
非ポリマー00
水39622
タイプ名称対称操作数
identity operation1_555x,y,z1
2
a: Proteasome (Alpha subunit) PrcA
b: Proteasome (Alpha subunit) PrcA
d: Proteasome (Alpha subunit) PrcA
f: Proteasome (Alpha subunit) PrcA
i: Proteasome (Alpha subunit) PrcA
k: Proteasome (Alpha subunit) PrcA
m: Proteasome (Alpha subunit) PrcA
o: Proteasome (Alpha subunit) PrcA
q: Proteasome (Alpha subunit) PrcA
s: Proteasome (Alpha subunit) PrcA
u: Proteasome (Alpha subunit) PrcA
w: Proteasome (Alpha subunit) PrcA
y: Proteasome (Alpha subunit) PrcA
3: Proteasome (Alpha subunit) PrcA
h: Proteasome (Beta subunit) PrcB
c: Proteasome (Beta subunit) PrcB
e: Proteasome (Beta subunit) PrcB
g: Proteasome (Beta subunit) PrcB
j: Proteasome (Beta subunit) PrcB
l: Proteasome (Beta subunit) PrcB
n: Proteasome (Beta subunit) PrcB
p: Proteasome (Beta subunit) PrcB
r: Proteasome (Beta subunit) PrcB
t: Proteasome (Beta subunit) PrcB
v: Proteasome (Beta subunit) PrcB
x: Proteasome (Beta subunit) PrcB
z: Proteasome (Beta subunit) PrcB
4: Proteasome (Beta subunit) PrcB


分子量 (理論値)分子数
合計 (水以外)717,81128
ポリマ－717,81128
非ポリマー00
水48627
タイプ名称対称操作数
identity operation1_555x,y,z1
単位格子
Length a, b, c (Å)119.583, 209.615, 284.933
Angle α, β, γ (deg.)90.00, 102.01, 90.00
Int Tables number4
Space group name H-MP1211
非結晶学的対称性 (NCS)NCSドメイン:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121
131
141
151
161
171
181
191
201
211
221
231
241
251
261
271
281
12
22
32
42
52
62
72
82
92
102
112
122
132
142
152
162
172
182
192
202
212
222
232
242
13
23
33
43

NCSドメイン領域:
Dom-IDComponent-IDEns-IDSelection details
111chain H and (resseq 2:90 or resseq 99:206 )
211chain C and (resseq 2:90 or resseq 99:206 )
311chain E and (resseq 2:90 or resseq 99:206 )
411chain G and (resseq 2:90 or resseq 99:206 )
511chain J and (resseq 2:90 or resseq 99:206 )
611chain L and (resseq 2:90 or resseq 99:206 )
711chain N and (resseq 2:90 or resseq 99:206 )
811chain P and (resseq 2:90 or resseq 99:206 )
911chain R and (resseq 2:90 or resseq 99:206 )
1011chain T and (resseq 2:90 or resseq 99:206 )
1111chain V and (resseq 2:90 or resseq 99:206 )
1211chain X and (resseq 2:90 or resseq 99:206 )
1311chain Z and (resseq 2:90 or resseq 99:206 )
1411chain 2 and (resseq 2:90 or resseq 99:206 )
1511chain h and (resseq 302:390 or resseq 399:506 )
1611chain c and (resseq 302:390 or resseq 399:506 )
1711chain e and (resseq 302:390 or resseq 399:506 )
1811chain g and (resseq 302:390 or resseq 399:506 )
1911chain j and (resseq 302:390 or resseq 399:506 )
2011chain l and (resseq 302:390 or resseq 399:506 )
2111chain n and (resseq 302:390 or resseq 399:506 )
2211chain p and (resseq 302:390 or resseq 399:506 )
2311chain r and (resseq 302:390 or resseq 399:506 )
2411chain t and (resseq 302:390 or resseq 399:506 )
2511chain v and (resseq 302:390 or resseq 399:506 )
2611chain x and (resseq 302:390 or resseq 399:506 )
2711chain z and (resseq 302:390 or resseq 399:506 )
2811chain 4 and (resseq 302:390 or resseq 399:506 )
112chain I and (resseq 13:190 or resseq 205:226 )
212chain K and (resseq 13:190 or resseq 205:226 )
312chain M and (resseq 13:190 or resseq 205:226 )
412chain O and (resseq 13:190 or resseq 205:226 )
512chain Q and (resseq 13:190 or resseq 205:226 )
612chain S and (resseq 13:190 or resseq 205:226 )
712chain U and (resseq 13:190 or resseq 205:226 )
812chain W and (resseq 13:190 or resseq 205:226 )
912chain Y and (resseq 13:190 or resseq 205:226 )
1012chain 1 and (resseq 13:190 or resseq 205:226 )
1112chain a and (resseq 313:490 or resseq 505:526 )
1212chain b and (resseq 313:490 or resseq 505:526 )
1312chain d and (resseq 313:490 or resseq 505:526 )
1412chain f and (resseq 313:490 or resseq 505:526 )
1512chain i and (resseq 313:490 or resseq 505:526 )
1612chain k and (resseq 313:490 or resseq 505:526 )
1712chain m and (resseq 313:490 or resseq 505:526 )
1812chain o and (resseq 313:490 or resseq 505:526 )
1912chain q and (resseq 313:490 or resseq 505:526 )
2012chain s and (resseq 313:490 or resseq 505:526 )
2112chain u and (resseq 313:490 or resseq 505:526 )
2212chain w and (resseq 313:490 or resseq 505:526 )
2312chain y and (resseq 313:490 or resseq 505:526 )
2412chain 3 and (resseq 313:490 or resseq 505:526 )
113chain A and (resseq 11:190 or resseq 205:226 )
213chain B and (resseq 11:190 or resseq 205:226 )
313chain D and (resseq 11:190 or resseq 205:226 )
413chain F and (resseq 11:190 or resseq 205:226 )

NCSアンサンブル:
ID
1
2
3

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要素

#1: タンパク質 ...
Proteasome (Alpha subunit) PrcA


分子量: 25971.975 Da / 分子数: 28 / 由来タイプ: 組換発現
由来: (組換発現) Mycobacterium tuberculosis (結核菌)
遺伝子: prcA, Rv2109c / プラスミド: pACYCDuet / 発現宿主: Escherichia coli (大腸菌) / 株 (発現宿主): Escherichia coli bl21(de3)
参照: UniProt: O33244, UniProt: P9WHU1*PLUS, proteasome endopeptidase complex
#2: タンパク質 ...
Proteasome (Beta subunit) PrcB / Proteasome / beta subunit


分子量: 25300.258 Da / 分子数: 28 / 由来タイプ: 組換発現
由来: (組換発現) Mycobacterium tuberculosis (結核菌)
遺伝子: MT2170, prcB, Rv2110c / プラスミド: pACYCDuet / 発現宿主: Escherichia coli (大腸菌) / 株 (発現宿主): Escherichia coli bl21(de3)
参照: UniProt: O33245, UniProt: P9WHU1*PLUS, proteasome endopeptidase complex
#3: 水 ChemComp-HOH / water


分子量: 18.015 Da / 分子数: 137 / 由来タイプ: 天然 / 式: H2O
非ポリマーの詳細THE HETGROUP OZT IN THE STRUCTURE IS REFERRED TO AS OXZ IN A RELEVANT PUBLICATION.

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実験情報

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実験

実験手法: X線回折 / 使用した結晶の数: 1

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試料調製

結晶マシュー密度: 2.43 Å3/Da / 溶媒含有率: 49.48 %
結晶化温度: 277 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 5.8
詳細: 13.5% PEG 6000, 60 mM sodium citrate, pH 5.8, 0.1M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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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: NSLS / ビームライン: X29A / 波長: 1.0809 Å
検出器タイプ: ADSC QUANTUM 315 / 検出器: CCD / 日付: 2009年2月5日 / 詳細: mirrors
放射モノクロメーター: Si 111 CHANNEL / 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: 1.0809 Å / 相対比: 1
反射解像度: 2.88→25.12 Å / Num. all: 309531 / Num. obs: 274402 / % possible obs: 88.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / 冗長度: 3.7 % / Biso Wilson estimate: 35.6 Å2 / Rmerge(I) obs: 0.159 / Net I/σ(I): 7
反射 シェル解像度: 2.9→3 Å / Rmerge(I) obs: 0.382 / Mean I/σ(I) obs: 1.52 / % possible all: 75.3

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解析

ソフトウェア
名称バージョン分類
PHENIX(phenix.refine)精密化
CNS精密化
CBASSデータ収集
HKL-2000データ削減
HKL-2000データスケーリング
CNS位相決定
精密化構造決定の手法: 分子置換
開始モデル: PDB ENTRY 2FHG

2fhg


解像度: 2.878→25.117 Å / SU ML: 3.12 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 1 / 立体化学のターゲット値: Engh & Huber
Rfactor反射数%反射Selection details
Rfree0.2665 13578 4.95 %RANDOM
Rwork0.217 ---
obs0.2195 274190 88.6 %-
all-309469 --
溶媒の処理減衰半径: 1 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 22.01 Å2 / ksol: 0.287 e/Å3
原子変位パラメータ
Baniso -1Baniso -2Baniso -3
1--11.6797 Å20 Å23.1567 Å2
2---7.4223 Å2-0 Å2
3----8.3261 Å2
精密化ステップサイクル: LAST / 解像度: 2.878→25.117 Å
タンパク質核酸リガンド溶媒全体
原子数90306 0 0 137 90443
拘束条件
Refine-IDタイプDev ideal数
X-RAY DIFFRACTIONf_bond_d0.01291673
X-RAY DIFFRACTIONf_angle_d1.342124106
X-RAY DIFFRACTIONf_dihedral_angle_d18.57632960
X-RAY DIFFRACTIONf_chiral_restr0.07814135
X-RAY DIFFRACTIONf_plane_restr0.00416366
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-ID数Refine-IDタイプRms dev position (Å)
11H1454X-RAY DIFFRACTIONPOSITIONAL
12C1454X-RAY DIFFRACTIONPOSITIONAL0.068
13E1454X-RAY DIFFRACTIONPOSITIONAL0.07
14G1454X-RAY DIFFRACTIONPOSITIONAL0.069
15J1454X-RAY DIFFRACTIONPOSITIONAL0.066
16L1454X-RAY DIFFRACTIONPOSITIONAL0.072
17N1454X-RAY DIFFRACTIONPOSITIONAL0.068
18P1454X-RAY DIFFRACTIONPOSITIONAL0.069
19R1454X-RAY DIFFRACTIONPOSITIONAL0.07
110T1454X-RAY DIFFRACTIONPOSITIONAL0.07
111V1454X-RAY DIFFRACTIONPOSITIONAL0.072
112X1454X-RAY DIFFRACTIONPOSITIONAL0.066
113Z1454X-RAY DIFFRACTIONPOSITIONAL0.067
11421454X-RAY DIFFRACTIONPOSITIONAL0.067
115H1454X-RAY DIFFRACTIONPOSITIONAL0.063
116C1454X-RAY DIFFRACTIONPOSITIONAL0.072
117E1454X-RAY DIFFRACTIONPOSITIONAL0.065
118G1454X-RAY DIFFRACTIONPOSITIONAL0.069
119J1454X-RAY DIFFRACTIONPOSITIONAL0.068
120L1454X-RAY DIFFRACTIONPOSITIONAL0.068
121N1454X-RAY DIFFRACTIONPOSITIONAL0.069
122P1454X-RAY DIFFRACTIONPOSITIONAL0.068
123R1454X-RAY DIFFRACTIONPOSITIONAL0.068
124T1454X-RAY DIFFRACTIONPOSITIONAL0.067
125V1454X-RAY DIFFRACTIONPOSITIONAL0.07
126X1454X-RAY DIFFRACTIONPOSITIONAL0.067
127Z1454X-RAY DIFFRACTIONPOSITIONAL0.066
12841454X-RAY DIFFRACTIONPOSITIONAL0.066
21I1557X-RAY DIFFRACTIONPOSITIONAL
22K1557X-RAY DIFFRACTIONPOSITIONAL0.069
23M1557X-RAY DIFFRACTIONPOSITIONAL0.069
24O1557X-RAY DIFFRACTIONPOSITIONAL0.059
25Q1557X-RAY DIFFRACTIONPOSITIONAL0.067
26S1557X-RAY DIFFRACTIONPOSITIONAL0.064
27U1557X-RAY DIFFRACTIONPOSITIONAL0.065
28W1442X-RAY DIFFRACTIONPOSITIONAL0.063
29Y1557X-RAY DIFFRACTIONPOSITIONAL0.06
21011557X-RAY DIFFRACTIONPOSITIONAL0.058
211A1557X-RAY DIFFRACTIONPOSITIONAL0.057
212B1557X-RAY DIFFRACTIONPOSITIONAL0.068
213D1557X-RAY DIFFRACTIONPOSITIONAL0.058
214F1557X-RAY DIFFRACTIONPOSITIONAL0.065
215I1557X-RAY DIFFRACTIONPOSITIONAL0.049
216K1557X-RAY DIFFRACTIONPOSITIONAL0.062
217M1557X-RAY DIFFRACTIONPOSITIONAL0.074
218O1557X-RAY DIFFRACTIONPOSITIONAL0.059
219Q1557X-RAY DIFFRACTIONPOSITIONAL0.073
220S1557X-RAY DIFFRACTIONPOSITIONAL0.066
221U1557X-RAY DIFFRACTIONPOSITIONAL0.061
222W1557X-RAY DIFFRACTIONPOSITIONAL0.064
223Y1557X-RAY DIFFRACTIONPOSITIONAL0.062
22431557X-RAY DIFFRACTIONPOSITIONAL0.059
31A1571X-RAY DIFFRACTIONPOSITIONAL
32B1571X-RAY DIFFRACTIONPOSITIONAL0.062
33D1571X-RAY DIFFRACTIONPOSITIONAL0.073
34F1437X-RAY DIFFRACTIONPOSITIONAL0.063
LS精密化 シェル
解像度 (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8782-2.91080.5249730.41391691X-RAY DIFFRACTION17
2.9108-2.9450.4313520.38976869X-RAY DIFFRACTION70
2.945-2.98090.39653890.37327516X-RAY DIFFRACTION77
2.9809-3.01860.41043800.35497930X-RAY DIFFRACTION81
3.0186-3.05820.39844430.34967993X-RAY DIFFRACTION82
3.0582-3.10.35834610.34258235X-RAY DIFFRACTION84
3.1-3.14420.38014490.31448258X-RAY DIFFRACTION85
3.1442-3.19110.34744120.3068403X-RAY DIFFRACTION86
3.1911-3.24080.34374120.30598580X-RAY DIFFRACTION87
3.2408-3.29390.33574510.2978527X-RAY DIFFRACTION88
3.2939-3.35050.33684650.28678756X-RAY DIFFRACTION89
3.3505-3.41130.33614650.26698678X-RAY DIFFRACTION89
3.4113-3.47680.28284620.25148848X-RAY DIFFRACTION91
3.4768-3.54750.29064480.2438986X-RAY DIFFRACTION91
3.5475-3.62440.28564210.24599094X-RAY DIFFRACTION92
3.6244-3.70850.29054670.23439109X-RAY DIFFRACTION93
3.7085-3.80090.27674780.22389150X-RAY DIFFRACTION93
3.8009-3.90330.26845140.20199089X-RAY DIFFRACTION93
3.9033-4.01780.26984870.19869206X-RAY DIFFRACTION94
4.0178-4.14690.24924910.18389193X-RAY DIFFRACTION94
4.1469-4.29440.22374610.16459396X-RAY DIFFRACTION95
4.2944-4.46540.20834870.14899495X-RAY DIFFRACTION97
4.4654-4.66740.19034810.14679535X-RAY DIFFRACTION97
4.6674-4.91180.20745120.14919626X-RAY DIFFRACTION98
4.9118-5.21690.20015470.13939667X-RAY DIFFRACTION99
5.2169-5.61560.19155060.15059744X-RAY DIFFRACTION99
5.6156-6.17310.2235240.16689686X-RAY DIFFRACTION99
6.1731-7.0490.17825020.14369826X-RAY DIFFRACTION99
7.049-8.81670.1635330.11789740X-RAY DIFFRACTION99
8.8167-25.11820.1985050.1649786X-RAY DIFFRACTION98
精密化 TLS

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

IDL11 (°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)
10.2065-0.159-0.1470.23720.03870.6447-0.05650.35930.2516-0.0878-0.1138-0.09940.1142-0.26190.00590.355-0.155-0.34110.59860.35050.358237.582819.7518-30.2949
20.3503-0.6913-0.06471.63470.63030.0422-0.07630.00120.2957-0.30640.141-0.2234-0.0649-0.01010.00540.25730.005-0.1777-0.29950.00320.147131.286514.7154-15.8944
30.6197-0.72250.1229-0.05520.36110.68220.12960.2020.5805-0.30530.21470.007-0.2589-0.2708-0.16860.4117-0.1215-0.12690.19130.38480.71529.182921.894-23.4862
4-0.0652-0.0384-0.13690.054-0.03590.11130.07010.2240.1257-0.2037-0.293-0.1011-0.2362-0.0450.18571.0646-0.0498-0.1491.48860.57260.48124.913419.1952-40.2673
50.7346-0.10410.37660.25850.29970.58560.16360.0813-0.2395-0.17250.10620.1760.01310.0272-0.16060.2339-0.0397-0.1760.83280.16160.19526.5585.4987-33.502
60.48790.2806-0.42840.3474-0.20030.4177-0.30970.11240.1094-0.31960.21080.17570.2339-0.26030.01750.2734-0.2802-0.1005-0.12340.0810.190724.2865-8.9254-6.6312
70.13590.0685-0.22060.1204-0.298-0.0396-0.21190.10890.1592-0.170.0503-0.02980.0148-0.2428-0.00350.2767-0.0039-0.32090.3467-0.12720.083531.6533-14.5307-8.5657
80.16580.14490.08560.01470.0410.031-0.10840.01860.00390.0936-0.0816-0.10610.0485-0.04710.21530.4624-0.1986-0.26430.1570.08520.653433.3793-21.9719-5.5703
90.04180.17020.04610.22550.1047-0.0367-0.0850.14880.0835-0.11350.03810.0606-0.0139-0.08450.02340.0715-0.2543-0.06620.04150.00830.093715.4501-23.5709-5.0492
100.1106-0.04920.02750.1765-0.00060.0168-0.18580.0913-0.24-0.04050.07160.0575-0.05550.06640.0520.5646-0.3112-0.00590.21860.08310.30457.0991-21.6444-10.0146
110.10840.074-0.02610.0438-0.0625-0.14420.0597-0.24030.094-0.0199-0.0617-0.0070.10720.2350.06740.38860.16780.19630.4856-0.12160.163-7.4556-83.7997169.9137
120.08740.0738-0.0749-0.0361-0.09880.07940.113-0.105-0.01220.17420.03240.3043-0.024-0.0935-0.13510.4769-0.0035-0.1407-0.11290.08570.2781-1.1221-89.0842155.6082
130.25990.37570.22820.38280.02750.6440.25-0.03070.02680.1389-0.0431-0.0478-0.06920.1627-0.1220.44270.0172-0.00660.4509-0.12240.490.9264-81.7493163.0642
140.03780.0667-0.00020.1053-0.2314-0.210.1523-0.0707-0.03150.21250.0313-0.029-0.01410.3419-0.0791.03850.1991-0.45280.7989-0.26780.11224.6841-84.313180.2092
150.0784-0.1070.01730.0335-0.16060.3533-0.2501-0.0318-0.13220.1998-0.07550.0035-0.13920.09430.14510.47680.03570.08220.52390.21220.3084.2882-98.7493172.1399
160.0967-0.01230.00090.1060.16450.5990.02260.15210.0182-0.12330.2170.0105-0.07080.2225-0.21850.20770.0676-0.00020.46860.04970.108614.3148-119.0973140.7789
170.5355-0.24010.12310.18560.47021.3051-0.25160.054-0.05840.20110.02850.21790.23210.38350.130.19030.0669-0.06040.0935-0.04150.3125-0.1795-112.694148.6987
18-0.1270.33930.0786-0.10680.07840.0467-0.0951-0.03490.056-0.0553-0.12830.0301-0.01450.15250.1650.49320.0884-0.13740.46150.03610.4067-2.4987-128.1174147.1405
190.0268-0.0366-0.03840.0735-0.02520.0149-0.1226-0.23680.13760.15080.1631-0.2269-0.0604-0.00250.0864-0.01410.286-0.17130.236-0.00060.43114.6485-127.371144.5875
20-0.30210.1651-0.12040.03720.0494-0.04890.0768-0.176-0.0370.01560.22740.06220.0993-0.0341-0.08310.06940.0452-0.38650.4949-0.18420.343323.3306-125.4745149.6086
210.06160.15690.07930.56420.06590.3033-0.06590.0199-0.15990.0339-0.0911-0.2665-0.17360.17320.08270.1634-0.0982-0.21860.22730.01710.4286.618534.993311.4791
220.67420.48250.14650.5262-0.01560.95890.13150.0613-0.23360.2087-0.1444-0.3837-0.2449-0.00830.02490.1444-0.112-0.01310.2431-0.07110.188880.164320.48215.7444
23-0.1843-0.0967-0.16560.1913-0.29070.5042-0.0717-0.0789-0.06860.0159-0.2239-0.251-0.0770.02520.30050.3725-0.1062-0.02060.26410.0170.568687.832124.26339.4651
240.11960.0694-0.03280.1022-0.09530.1960.04440.0715-0.0635-0.05050.2001-0.023-0.05840.1083-0.20230.2465-0.3554-0.28480.60820.32290.8919102.282233.147113.9821
250.98170.00940.12040.00660.04510.73-0.04510.0067-0.169-0.0197-0.07720.058-0.35240.17410.14750.1336-0.1629-0.16070.13720.02220.240894.86229.149927.0888
260.36710.05760.01440.0457-0.2383-0.2008-0.17380.12190.0643-0.06080.07610.0048-0.0691-0.09810.06960.34110.0593-0.09640.3837-0.07090.327767.440151.67917.5398
271.0188-0.04340.22020.684-0.04230.0727-0.1795-0.11380.39780.3432-0.12770.1644-0.0344-0.13420.25680.5239-0.0685-0.1380.0698-0.05080.010563.622650.553231.554
280.07030.00410.08940.3425-0.16280.0108-0.03860.05770.04860.0867-0.12690.0536-0.1216-0.07780.09050.3186-0.1581-0.1374-0.388-0.20620.190168.055840.767225.3354
290.0545-0.0051-0.0080.07950.00670.05250.0046-0.07580.0464-0.13270.05650.0520.0270.00810.11710.4550.028-0.0504-0.1107-0.05940.061871.778261.231231.4152
300.0279-0.00010.05510.04720.03120.12880.0072-0.0259-0.04270.09250.0245-0.0101-0.0485-0.05060.04680.6289-0.0927-0.16790.0248-0.15880.052462.704451.435541.635
310.0071-0.0272-0.04170.1936-0.24560.09030.01890.08310.12860.15730.0979-0.0041-0.30940.161-0.00930.3058-0.15850.0194-0.1721-0.3763-0.110551.816226.806147.3043
320.36920.29790.2769-0.0511-0.1050.64530.14360.02880.06590.06120.24480.01810.10220.0364-0.30770.6742-0.16390.18260.2876-0.12260.359642.614529.166646.1591
330.0337-0.0474-0.02310.13410.0080.13750.0530.0705-0.0576-0.0034-0.06080.06880.0371-0.01480.00360.47840.1289-0.06560.265-0.00840.628435.40728.371850.3275
340.037-0.04530.03570.0011-0.03280.0317-0.0667-0.17670.02120.0559-0.04350.0466-0.2009-0.175-0.01120.4148-0.0182-0.13180.522-0.1127-0.542147.438923.537863.5446
350.00160.0416-0.07220.0042-0.0222-0.15760.0954-0.0298-0.11510.03290.03910.03730.10720.0818-0.06810.1674-0.1143-0.55480.42740.0873-0.082155.265427.224368.6436
360.072-0.0219-0.00070.0487-0.02010.037-0.05820.0004-0.03990.0714-0.10710.01960.03680.05410.08611.3993-0.07160.09251.41820.511.489526.904-51.304997.1403
370.06170.0489-0.090.1423-0.1156-0.1133-0.0715-0.40590.02010.36790.09750.03480.16470.46490.00391.14190.10780.12931.12610.1747-0.271342.7029-34.173697.9901
380.6110.0636-0.14860.3603-0.14680.61070.1239-0.7572-0.19730.27120.11230.1636-0.5436-0.2187-0.07710.33640.1670.2110.77920.3157-0.177831.9296-31.929992.0208
390.1108-0.1565-0.00150.16660.1012-0.00640.0925-0.30520.0675-0.01250.38840.12760.26750.1126-0.40341.90020.60350.08282.08620.21960.064841.4032-36.0722111.0456
400.0656-0.06580.09150.1555-0.0204-0.026-0.04210.08620.0257-0.05980.0536-0.06650.08190.0595-0.05940.7610.2473-0.641.5173-0.2905-0.140249.7762-26.287299.2619
410.1322-0.25220.06480.3910.09110.9398-0.14090.05470.07230.1956-0.1709-0.0957-0.4724-0.27050.18630.3891-0.0618-0.31460.21980.041-0.016654.1676-3.522571.8526
42-0.0016-0.03160.06550.08820.2550.20290.1291-0.1246-0.0080.3664-0.34490.0036-0.0289-0.1403-0.02960.3253-0.1592-0.02460.77140.0873-0.397753.0837-20.986474.4842
430.03710.0394-0.02090.0328-0.0299-0.0356-0.00380.00610.0084-0.0181-0.0277-0.0484-0.0029-0.02030.02540.5782-0.12840.07950.76570.24170.319466.7747-18.498467.2219
440.3832-0.1078-0.5857-0.00730.16520.50570.1811-0.5364-0.0216-0.0653-0.0789-0.0084-0.37760.0836-0.08820.2344-0.1227-0.06920.35380.0641-0.111163.1767-1.678171.8079
450.0447-0.16140.09830.3546-0.13250.24070.002-0-0.0030.04030.1090.0383-0.03480.0082-0.03761.0381-0.0411-0.59650.78150.25120.046858.6889-11.02186.5821
460.44640.15850.21131.3925-0.46830.9323-0.14470.0423-0.0538-0.2675-0.1983-0.31660.2556-0.2170.2290.2228-0.10620.19070.11-0.05210.230112.3848-74.787736.651
470.4899-0.2599-0.14890.1858-0.08340.17680.01550.11520.3585-0.01070.1029-0.1144-0.1154-0.0523-0.12250.1285-0.02080.10340.0970.05890.225721.6756-65.173143.4227
480.4179-0.01430.02410.24970.0740.2648-0.1441-0.3289-0.13460.01080.1433-0.030.2742-0.26440.00410.3184-0.11960.19960.32870.01460.108121.6817-75.643245.2521
490.4286-0.0061-0.26310.20740.01180.4163-0.01380.2469-0.05570.07240.04450.0677-0.0212-0.19520.03340.6051-0.24340.39620.3445-0.13420.245311.2005-87.732237.5998
500.0237-0.124-0.13310.0972-0.24480.2349-0.02380.13060.0276-0.0055-0.0873-0.03050.1709-0.15460.09540.1719-0.18940.22010.34460.0550.21112.765-74.750926.9942
510.72840.24270.04040.4696-0.05250.0949-0.20850.2974-0.30570.19920.04820.01850.14850.10070.19570.3148-0.10420.04960.172-0.00560.476622.1137-49.375721.448
520.0077-0.0378-0.40670.6671-0.08210.0827-0.09420.0083-0.0030.10970.06720.05160.0673-0.05860.0110.1411-0.0095-0.13650.14070.05110.317113.8042-44.660721.588
530.041-0.11570.01580.0736-0.14750.0401-0.0290.0095-0.03870.15210.0351-0.12550.0098-0.02050.01680.3908-0.1048-0.28440.03620.11710.53559.5572-39.238116.89
540.0948-0.05280.04110.03170.38860.3175-0.11420.1510.0632-0.1370.1285-0.25060.2297-0.23940.06190.1844-0.13490.04210.1276-0.01010.372922.7775-44.46945.0442
55-0.0195-0.02990.07770.25180.25330.0495-0.04620.02440.05820.0625-0.11450.5341-0.0014-0.03670.1260.0115-0.11550.0724-0.0358-0.10110.424526.4424-52.65840.5497
560.0689-0.09250.00090.0914-0.01330.12880.01930.14980.05560.1273-0.0909-0.12610.18420.0815-0.05840.32090.0714-0.09960.46740.1020.067376.5042-1.515845.3659
570.19310.0142-0.16380.4491-0.11620.7343-0.022-0.09840.02720.1213-0.14490.1397-0.34060.130.21480.3679-0.1774-0.08780.2748-0.02290.227173.320214.585838.5127
580.00280.04310.0536-0.0161-0.0109-0.0578-0.0122-0.1398-0.01960.0559-0.07430.002-0.06730.10270.0441.00040.0534-0.09950.6386-0.13530.425164.636213.942849.1598
59-0.0289-0.10.0730.0842-0.16470.1931-0.15160.06510.10010.012-0.2071-0.1349-0.14020.40120.01790.4406-0.1024-0.33940.64730.1082-0.113378.20890.847754.0331
600.0932-0.01480.0320.0126-0.0360.0126-0.0796-0.07880.21090.02050.07010.0051-0.0748-0.09030.1454-0.16670.0755-0.43120.8631-0.03010.271987.8814-1.750953.4731
61-0.03960.06790.01850.006-0.0341-0.0436-0.00350.0349-0.0796-0.08940.059-0.1797-0.0567-0.0087-0.0240.5049-0.0831-0.0498-0.073-0.20330.235850.15654.1710.1426
620.1158-0.1915-0.1711-0.15990.01580.0435-0.0570.0753-0.0213-0.0353-0.05510.2904-0.24770.02230.0970.3726-0.0462-0.02320.0482-0.04010.371531.745954.104717.4943
630.36020.0277-0.41240.08920.06231.04880.3210.05260.0564-0.0410.1391-0.2019-0.31860.1755-0.33830.3273-0.0638-0.0620.0298-0.11090.511742.371547.897719.5122
64-0.03950.01310.0438-0.022-0.02330.1498-0.1721-0.01180.0996-0.0177-0.09160.1997-0.00130.03470.17740.13920.00950.1516-0.20540.01890.458932.962567.232216.9724
650.02880.13540.0260.14660.09490.23810.21210.00720.020.0664-0.0702-0.0308-0.1242-0.3623-0.14130.46740.04980.09850.22890.10090.03724.16155.858124.8839
660.1432-0.15650.11020.4436-0.30070.5282-0.054-0.123-0.11210.12010.28520.1428-0.1610.0199-0.05330.037-0.11030.22950.08640.06720.132823.146829.02534.754
670.28540.1438-0.12310.0608-0.0120.1610.01480.07960.2195-0.03730.0446-0.06790.0516-0.0428-0.06440.259-0.07950.08540.4081-0.00510.452816.862825.529528.4698
680.12870.0614-0.04130.00830.07360.1230.02940.0437-0.04360.10330.09810.07140.06560.0275-0.09350.29780.09570.06890.32110.00410.73369.815821.04828.4735
690.00450.0554-0.0516-0.1941-0.0389-0.01520.22740.01740.2165-0.02030.035-0.0655-0.22160.0002-0.13670.0640.09950.3833-0.0145-0.18660.233411.322225.016746.4951
700.0968-0.0433-0.10050.0286-0.07980.5511-0.09090.06760.05960.1386-0.21710.17640.3802-0.2580.27470.676-0.05540.15180.6097-0.29170.413111.841432.787252.6837
71-0.0022-0.10810.09730.4143-0.44260.57460.0599-0.119-0.1580.0090.43520.3964-0.0079-0.4869-0.47630.2635-0.0257-0.12010.32710.56870.429249.548-63.066381.5307
720.0498-0.03430.22330.1008-0.21590.4188-0.0823-0.095-0.02790.03130.20520.0953-0.097-0.3309-0.1595-0.11190.2039-0.25740.49090.5508-0.588149.098-47.828875.5477
730.1775-0.08120.23250.0888-0.12830.8546-0.0347-0.2443-0.1247-0.09250.29980.236-0.06920.00540.0250.2389-0.0512-0.20671.02720.70170.051149.0581-52.441485.1344
740.02550.0332-0.03240.0629-0.03520.2413-0.0897-0.0082-0.0197-0.1570.0128-0.0098-0.18420.1160.14180.6720.0509-0.00840.59880.53930.237760.4476-65.143589.8052
750.45470.16690.15920.06810.20370.4423-0.1403-0.04180.08910.0128-0.1006-0.0936-0.27910.06160.27990.16490.1583-0.10550.28840.32380.338467.066-56.776.9253
760.26980.05980.23180.1309-0.03880.2341-0.0569-0.2948-0.02450.0117-0.0916-0.1805-0.1843-0.0389-0.04170.17440.1083-0.04130.47610.1729-0.035863.9743-36.654956.9627
770.60270.6650.7607-0.23710.13140.9511-0.37650.05220.3697-0.1055-0.0689-0.0007-0.01370.13130.18220.15010.05430.0260.42780.38330.363962.8322-42.381849.0528
78-0.1176-0.03280.03490.02090.00320.0226-0.0106-00.01570.0067-0.0212-0.03640.0012-0.02370.02090.36240.1057-0.14290.60370.04710.512268.2826-42.647840.8663
790.5707-0.42830.03730.6472-0.18670.41640.06370.207-0.2750.1167-0.01270.13410.02890.24440.04040.12310.0158-0.01060.49170.19950.330977.6438-30.353248.7734
80-0.03850.0225-0.0028-0.06310.0207-0.1131-0.04870.0861-0.0134-0.0105-0.06960.06450.00550.0270.06750.45950.2432-0.20460.81970.21330.566784.1856-29.207356.2773
810.13140.02660.1286-0.07560.03350.0109-0.03020.0396-0.2124-0.00430.0274-0.02440.0318-0.0069-0.0170.51580.20980.45950.28890.1630.761343.5084-79.243852.0521
821.5529-0.3521-0.19680.9624-0.9591.6084-0.5161-0.1322-0.13390.0375-0.1083-0.34710.42140.17460.19830.31720.18330.14930.17310.17530.117943.8575-63.271655.8591
830.7128-0.44750.12390.28690.10870.0499-0.08050.05860.00140.36520.04370.22070.03610.00750.00790.44240.16930.2570.37940.47590.747445.8869-71.120862.7697
84-0.013-0.03110.0301-0.12650.00620.07720.1232-0.0414-0.06360.26650.0229-0.00760.2365-0.0847-0.13281.48090.05750.15960.62480.55121.406948.5822-87.937457.9764
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1710.7220.10230.40220.7997-0.05740.21160.28230.0857-0.04630.007-0.14130.2147-0.02220.0957-0.16030.6616-0.1808-0.06860.19740.04570.2185-18.1055-132.523936.3051
1720.06380.0165-0.13380.0926-0.02140.4385-0.2111-0.0012-0.064-0.159-0.07860.11590.4253-0.3143-0.26490.1146-0.32030.01290.2356-0.0659-0.23-20.4192-116.852764.4391
1730.0475-0.0029-0.0206-0.0058-0.02720.0359-0.10990.09320.0330.0186-0.0224-0.0556-0.0401-0.0490.02990.3286-0.3781-0.30560.4752-0.09580.0138-27.1953-122.722167.3956
1740.04330.0468-0.09210.0605-0.10080.0620.0814-0.0578-0.0120.1207-0.06710.0501-0.0680.01730.02540.4445-0.3350.07780.651-0.01670.3407-31.1628-122.743674.5492
175-0.040.00530.02330.0108-0.07620.4096-0.0820.22070.0207-0.14690.09160.1628-0.0307-0.1273-0.04510.269-0.1494-0.17290.28240.1496-0.2792-32.3092-104.147267.7928
1760.0746-0.0540.12140.0908-0.14880.17840.1669-0.092-0.0857-0.0759-0.01660.00910.254-0.1125-0.08990.7888-0.577-0.17810.09910.18620.1125-31.6586-101.46757.8791
1770.10780.1336-0.0306-0.08730.13810.3674-0.29010.0037-0.1961-0.0972-0.01280.05260.02950.26160.1850.95050.31820.36820.8453-0.19520.475519.1904-179.136490.9367
1780.2340.1375-0.53680.1541-0.33511.0447-0.1663-0.01730.0561-0.11590.2540.13850.44970.1095-0.12810.2145-0.0527-0.13140.23170.06870.14239.0656-169.800495.4496
1790.1582-0.14070.15710.6222-0.07490.38470.08630.1672-0.0785-0.05830.2145-0.11160.22740.0269-0.0831.2022-0.29370.30340.6146-0.21740.521210.1712-184.879693.7192
1800.0902-0.0674-0.01340.0521-0.03920.0681-0.0922-0.0291-0.010.1880.1721-0.08680.1280.1103-0.08061.17190.24060.06760.9258-0.17580.859719.0666-190.8397103.7958
1810.01140.00350.09270.11520.0401-0.00740.1410.01760.06080.0973-0.006-0.02280.09930.0832-0.08940.72750.36080.08690.8546-0.14990.607417.5711-178.2355111.7327
1820.0803-0.10590.02190.0804-0.01280.06810.10750.0913-0.12550.02160.1815-0.0491-0.0751-0.0374-0.22010.11350.2332-0.01340.5456-0.03770.39932.0832-148.7081126.9161
1831.02530.16870.18450.3765-0.32960.2943-0.00810.4989-0.0560.15140.1715-0.1587-0.1668-0.0214-0.09470.19630.1176-0.09510.4309-0.15210.268711.3919-152.6644111.9818
184-0.6350.0550.19450.01240.07550.9887-0.16070.0835-0.02090.05750.03030.0794-0.08390.57950.09250.07150.148-0.07110.6341-0.0720.466720.219-147.9758122.3496
1850.02070.0051-0.14550.02890.07270.12050.0363-0.3214-0.12290.11120.0281-0.02430.2495-0.1699-0.13180.2490.0444-0.07140.41280.0105-0.04036.5605-147.5486135.0427
186-0.04660.11590.0642-0.031-0.03650.0990.08490.0365-0.20630.09910.1380.02710.0467-0.0566-0.09630.37460.288-0.08340.27810.3990.65935.7368-157.1775137.0683
1870.0380.03270.0261-0.14870.07130.0223-0.0030.11340.0812-0.06840.09930.05830.08870.02080.01120.2452-0.0688-0.30430.09080.13150.2706-46.3954-99.973991.4081
1880.0873-0.0050.15590.39790.1510.40310.1455-0.0381-0.1612-0.1966-0.03230.13840.07270.190.0867-0.0057-0.0547-0.33720.31080.134-0.1733-42.7481-91.2606100.6834
1890.0542-0.0462-0.0410.07920.12220.0953-0.02530.00140.00820.01120.0136-0.0473-0.013-0.00340.01890.5140.13690.13390.24960.25090.3271-37.1413-88.261186.1828
190-0.2718-0.0132-0.041-0.01510.0092-0.04850.0360.0171-0.0216-0.0217-0.20180.18240.0623-0.126-0.051-0.0078-0.1969-0.25450.2605-0.00570.0216-47.5317-102.147285.5333
191-0.0439-0.0151-0.00290.0364-0.0322-0.02650.00690.0855-0.0486-0.01710.01130.1221-0.01350.04450.00640.1981-0.2888-0.22560.31420.05840.5814-57.1814-104.650686.0414
1920.1866-0.00180.0110.1697-0.11680.28110.10510.0846-0.01450.22370.0317-0.066-0.1081-0.1386-0.18020.41970.2135-0.10160.21120.16220.1503-14.9395-47.3268135.0074
1930.04090.073-0.10330.3026-0.04070.7369-0.25630.28150.17270.144-0.0752-0.0601-0.0561-0.13030.11110.2086-0.1986-0.09820.38650.04460.1139-0.577-51.1224122.5493
194-0.0439-0.10330.10010.2985-0.40390.49480.06470.1107-0.0865-0.07830.1680.29450.0842-0.3898-0.17320.0315-0.0811-0.040.33140.07380.2303-12.0606-60.1706123.3056
1950.6205-0.2223-0.40690.67460.00890.6206-0.23090.32620.22510.13740.0487-0.06850.2803-0.1610.0590.2024-0.00350.08520.26180.16320.2279-8.3389-41.7581119.0465
196-0.0292-0.0511-0.0876-0.0573-0.0187-0.0599-0.00220.2209-0.0535-0.0883-0.03680.1656-0.07910.01020.05680.1308-0.0958-0.09820.38570.08620.23955.4617-46.0067119.0399
1970.00780.01480.17330.03840.20380.30870.11540.00840.015-0.09720.0841-0.0231-0.29190.0997-0.05160.1876-0.13410.0960.2493-0.1257-0.042810.3949-78.147294.6869
1980.33240.16710.36990.06330.31880.56770.19180.1712-0.2555-0.20110.2472-0.1466-0.0578-0.0286-0.2470.1444-0.08530.0280.14760.00320.30445.6035-71.8211111.901
1990.65740.2728-0.37410.1129-0.22220.22330.0752-0.0057-0.2965-0.27540.1747-0.18510.2635-0.0219-0.06610.2313-0.34280.03440.057-0.02140.249216.0341-79.7201109.1676
2000.0991-0.12620.19030.0894-0.00380.04210.1617-0.12020.09120.03710.12410.1325-0.0659-0.0225-0.0441-0.1098-0.51140.22810.27480.03950.061123.3971-78.99393.6484
2010.40540.2341-0.21270.9143-0.04180.0852-0.04970.1124-0.29010.3449-0.2194-0.22920.1141-0.10570.31110.1926-0.28070.09550.2353-0.04510.208216.1904-70.528389.3519
202-0.07650.08260.03150.23830.3490.377-0.08010.00830.0332-0.25380.02630.02810.01950.1621-0.22380.2279-0.2415-0.28770.0366-0.3047-0.0034-18.159-163.075356.8513
2030.07360.08830.21630.18590.25940.4174-0.08410.1450.0066-0.09120.1914-0.0571-0.10630.2780.03550.0844-0.441-0.19030.0294-0.298-0.3866-16.0324-150.548662.7865
2040.32540.2134-0.07440.9602-0.21240.26390.00250.04440.0681-0.17230.16980.20970.13760.0465-0.0650.3455-0.1468-0.02340.3027-0.19710.2378-19.4069-153.395753.8975
205-0.0732-0.07920.01850.20170.14060.30550.01320.0823-0.1504-0.18130.2041-0.14460.09990.0453-0.06030.4027-0.2035-0.05290.2084-0.18380.1099-29.3404-165.395548.747
2060.14860.0550.06560.21780.09280.1389-0.2804-0.0080.13670.138-0.0528-0.101-0.18550.04580.2040.5092-0.09760.0564-0.0714-0.1030.1957-36.723-158.475561.8752
2070.31670.193-0.3460.3812-0.30080.06230.2541-0.23870.01720.2821-0.30350.0776-0.20250.1825-0.02660.2111-0.25790.06160.1567-0.00790.1394-35.7059-134.874482.4081
208-0.1157-0.1144-0.48120.38830.0388-0.2843-0.0333-0.10780.1066-0.47850.13750.04350.08060.4217-0.05940.3595-0.1827-0.06720.4225-0.0497-0.027-30.465-148.112685.8538
2090.03420.0212-0.10220.14710.10740.17430.0356-0.14250.0915-0.04890.1489-0.20880.0537-0.0968-0.19610.2556-0.1726-0.03010.4229-0.00210.303-34.4057-143.694497.1426
2100.1208-0.00290.00550.6058-0.45581.29910.01480.0238-0.04870.00590.34340.19630.1218-0.0634-0.09050.0756-0.0474-0.01530.340.12220.061-47.1325-133.171989.9494
2110.1745-0.01610.14140.03920.03180.1293-0.146-0.03130.0937-0.02240.0710.0398-0.073-0.06070.0177-0.0942-0.2223-0.30740.7970.09170.0037-53.8708-131.512582.8552
212-0.0601-0.07870.12230.3433-0.04270.12920.0902-0.0168-0.2312-0.1996-0.19250.40490.32030.10430.03190.78490.08910.44540.1901-0.08680.6108-6.7743-180.749277.0109
2130.1269-0.0714-0.25160.40850.26860.22850.047-0.11130.091-0.37820.02330.06320.08330.195-0.10860.4301-0.0018-0.08140.1627-0.0866-0.0625-13.6211-166.666283.4263
2140.14570.0949-0.0467-0.0053-0.29550.0649-0.22090.0544-0.1605-0.43990.04210.05930.2161-0.02050.10710.580.08170.15260.2701-0.23020.5043-15.3294-173.222975.5423
2150.0547-0.11730.0676-0.0788-0.07790.28680.2251-0.0703-0.2005-0.23130.169-0.15830.30990.0641-0.27331.2214-0.00570.13790.3986-0.28520.9941-18.7347-190.678379.1689
216-0.23310.17120.14740.4152-0.13160.10110.049-0.1238-0.0384-0.0519-0.0764-0.2430.1909-0.05150.02390.49710.04620.18170.33540.0260.5658-20.4673-180.236393.0968
2170.2671-0.2003-0.10960.40680.07270.0234-0.06280.1760.01470.0310.06850.06870.08890.00750.02310.34380.0815-0.06090.3984-0.03670.1097-23.7739-153.3711106.5187
218-0.0897-0.1005-0.0325-0.12190.07020.0723-0.0916-0.0065-0.2566-0.00750.1161-0.04650.1178-0.07130.00120.20870.05340.11310.4282-0.06060.2665-11.9693-159.7036108.3905
219-0.03380.0448-0.00670.0252-0.02220.0372-0.03560.00870.05770.0191-0.03740.02560.0040.06720.0630.36840.1391-0.20840.56020.21280.6469-9.603-150.3911114.0824
2200.2022-0.1172-0.11140.0001-0.02910.0344-0.1681-0.0149-0.06430.0051-0.03040.0420.14630.02430.03360.12840.03150.14010.0874-0.05580.1792-24.1267-154.0063124.5109
221-0.22590.1125-0.30770.5203-0.34750.42770.00320.4210.0686-0.24430.0794-0.26270.0399-0.3392-0.07120.05940.02690.06290.24590.00170.2456-35.0777-153.6808117.1801
2220.49830.29090.04350.3764-0.19141.3553-0.22470.0598-0.31170.31420.07680.1918-0.4703-0.0299-0.18840.47090.20040.19660.3627-0.06010.2885-55.5413-89.7066149.3137
2230.21330.0134-0.35340.08520.40940.92990.0025-0.0455-0.0005-0.01670.06180.0881-0.41630.2573-0.07320.22150.0407-0.00420.23490.06930.1317-45.8625-99.7113142.3908
2241.967-0.3444-0.12480.5948-0.44872.3475-0.0944-0.2131-0.18570.3150.10890.0518-0.90780.23170.03590.52360.0754-0.06430.38110.02150.1648-46.9935-96.1553151.1017
2250.0334-0.0421-0.00940.0350.1145-0.11030.1419-0.30340.07960.2093-0.13950.05510.022-0.12670.01491.07830.26980.30830.89570.07320.5389-60.8489-97.0599159.255
226-0.34690.1097-0.1755-0.11040.23540.2770.13410.0207-0.22220.06350.07210.1179-0.2706-0.2312-0.16940.23080.25690.09560.64310.11830.6139-66.544-102.3625145.4024
227-0.04870.09250.03570.05810.04370.11540.14560.091-0.09050.05110.1682-0.0061-0.1450.0634-0.0123-0.06420.0303-0.17910.38680.03050.2256-44.1607-123.6215121.8062
2280.25560.00130.1230.1991-0.36620.3912-0.0041-0.1531-0.29390.02470.0254-0.1399-0.0134-0.0061-0.02470.34330.0016-0.01090.16360.06270.1915-48.0238-107.9995121.4437
229-0.0779-0.0070.0071-0.0265-0.02390.1214-0.08310.085-0.0921-0.0449-0.07220.012-0.0546-0.04140.11870.0782-0.2485-0.07460.55060.08180.5778-46.427-111.2181108.5458
2300.6360.09010.43110.5476-0.13240.32410.02130.07420.41940.1307-0.15010.1501-0.09430.06440.19140.1378-0.08410.08890.043-0.00270.3331-52.4624-127.3867109.6973
2310.39950.02830.41650.13410.03011.21040.20070.23570.46170.03120.24780.0040.14-0.0397-0.32440.1679-0.00060.00790.21910.06260.3009-50.3568-133.5454120.0386
2320.2087-0.03270.0610.1416-0.02370.46050.1579-0.04650.0179-0.39380.23450.0312-0.2260.2928-0.24560.6842-0.42850.30890.7333-0.12550.354122.253-131.710443.6326
2330.2221-0.09410.08060.2270.42640.9236-0.11560.2465-0.2796-0.19520.04270.0677-0.2345-0.00370.0530.3259-0.26650.14970.3585-0.14650.280119.1266-125.16956.8902
2340.26170.1545-0.02560.1064-0.10570.14050.08630.0998-0.02730.07650.3411-0.1368-0.19620.4083-0.33590.6413-0.29230.2920.8869-0.23660.506726.8529-129.491853.466
235-0.22440.1275-0.32320.04060.00070.30130.20470.2789-0.0864-0.57370.078-0.1941-0.66680.2069-0.2351.1375-0.37920.36961.3366-0.2860.48230.5587-125.886337.0719
236-0.1427-0.12020.1506-0.1259-0.07880.03170.0909-0.10030.1512-0.23650.02810.04980.05360.0714-0.07231.1918-0.63560.42730.9813-0.01740.280420.7316-112.449542.234
2370.03190.0763-0.19950.1315-0.20180.19640.0101-0.15540.07-0.10510.09090.0702-0.11460.1642-0.01230.3619-0.46910.1153-0.0852-0.10050.08549.2595-97.402669.8448
2380.06620.0693-0.06760.0372-0.05750.06190.0382-0.098-0.05140.0704-0.16580.02810.03070.0484-0.08830.4219-0.69530.3231-0.10040.10530.23438.7144-113.310661.2012
2390.0550.03510.0223-0.01850.0383-0.04020.0921-0.1124-0.00090.1585-0.04770.013-0.0141-0.0248-0.01150.2226-0.54380.257-0.0530.15060.1333-1.6901-106.238563.9173
240-0.0212-0.0073-0.1763-0.0652-0.1001-0.07240.0168-0.2187-0.06820.0082-0.1345-0.1132-0.03770.0693-0.03280.3805-0.36470.11-0.13530.2966-0.1252-2.2408-88.546266.4183
241-0.114-0.0890.0028-0.0063-0.003-0.0354-0.06660.02480.0445-0.10460.08120.0222-0.0602-0.015-0.0214-0.0087-0.5319-0.095-0.01-0.1642-0.18210.1648-86.349767.6728
242-0.0095-0.0401-0.03250.06090.02690.01170.0230.00680.02450.07480.01950.0291-0.03730.0186-0.03890.5785-0.06350.26160.4354-0.2280.7038-13.3961-58.055152.4134
2430.55980.052-0.4015-0.0213-0.2870.37650.0233-0.4030.1266-0.03830.05920.04410.08150.302-0.21040.0151-0.1547-0.21550.0086-0.2030.1288.2794-69.4421145.221
244-0.0679-0.04-0.080.6859-0.19630.67630.14280.0262-0.00280.12350.17850.0594-0.02180.3887-0.25030.1778-0.0573-0.13220.3608-0.11580.29443.6421-61.8148140.926
2450.0272-0.00240.00390.0865-0.14080.14150.0603-0.01570.05170.3037-0.03930.0251-0.02350.0430.01940.83230.0044-0.51560.2695-0.23240.728316.6267-53.5549154.2561
2461.040.2569-0.32010.8127-0.12060.2713-0.4749-0.15270.1111-0.20820.1262-0.0923-0.05520.00480.21310.40370.0317-0.19340.5344-0.11530.487521.4677-68.6554148.6716
2470.19970.2480.47811.14430.25471.1663-0.50010.0755-0.1631-0.08390.3297-0.2444-0.17360.39180.17290.05050.0169-0.00880.4122-0.08040.392921.007-90.5357125.752
2480.5703-0.393-0.53610.6908-0.35890.8655-0.0399-0.00970.1667-0.060.40370.21430.1373-0.1899-0.2082-0.05750.0042-0.03080.11280.11370.158510.8889-92.6206135.8323
2490.1798-0.1648-0.1579-0.2852-0.1610.40670.1470.07280.0460.04510.2314-0.2160.1893-0.0421-0.26470.0423-0.1433-0.11890.4632-0.21380.383623.1471-100.8346135.0134
250-0.56850.126-0.43890.30840.46510.64830.0932-0.03740.2535-0.00520.4306-0.41880.05690.2932-0.4033-0.06660.0358-0.02310.4657-0.13680.522134.3759-98.6864122.6971
2510.3650.07960.00590.05480.07490.31720.07610.10850.09910.0585-0.07020.0806-0.05320.2054-0.02510.105-0.32390.03370.4969-0.14150.15438.5942-91.3489124.3263
2520.17280.0637-0.11640.152-0.10550.0911-0.3492-0.28090.0064-0.02740.07340.0609-0.0446-0.05820.20110.70410.37410.08670.7054-0.10030.3524-33.7816-93.4385169.5219
2530.0408-0.03080.0228-0.0218-0.07210.0259-0.1770.08470.03860.08120.0583-0.1509-0.0792-0.00350.07250.40570.0716-0.00760.06990.02350.3463-27.3226-103.7597157.5847
2540.7145-0.1187-0.27411.46520.3581-0.0276-0.0972-0.42410.28880.20910.10060.1076-0.18710.03260.01660.42660.068-0.16170.3461-0.22470.2952-22.0314-98.2322165.5257
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精密化 TLSグループ
IDRefine-IDRefine TLS-IDSelection details
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211X-RAY DIFFRACTION211(chain l and resid 502:522)
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213X-RAY DIFFRACTION213(chain m and resid 352:408)
214X-RAY DIFFRACTION214(chain m and resid 409:455)
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217X-RAY DIFFRACTION217(chain n and resid 302:367)
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229X-RAY DIFFRACTION229(chain p and resid 425:434)
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238X-RAY DIFFRACTION238(chain r and resid 349:380)
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240X-RAY DIFFRACTION240(chain r and resid 436:463)
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243X-RAY DIFFRACTION243(chain s and resid 324:392)
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246X-RAY DIFFRACTION246(chain s and resid 507:535)
247X-RAY DIFFRACTION247(chain t and resid 302:367)
248X-RAY DIFFRACTION248(chain t and resid 368:402)
249X-RAY DIFFRACTION249(chain t and resid 403:446)
250X-RAY DIFFRACTION250(chain t and resid 447:497)
251X-RAY DIFFRACTION251(chain t and resid 498:522)
252X-RAY DIFFRACTION252(chain u and resid 310:348)
253X-RAY DIFFRACTION253(chain u and resid 349:391)
254X-RAY DIFFRACTION254(chain u and resid 392:453)
255X-RAY DIFFRACTION255(chain u and resid 454:488)
256X-RAY DIFFRACTION256(chain u and resid 489:535)
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258X-RAY DIFFRACTION258(chain v and resid 375:434)
259X-RAY DIFFRACTION259(chain v and resid 435:465)
260X-RAY DIFFRACTION260(chain v and resid 466:517)
261X-RAY DIFFRACTION261(chain v and resid 518:523)
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264X-RAY DIFFRACTION264(chain w and resid 390:438)
265X-RAY DIFFRACTION265(chain w and resid 439:477)
266X-RAY DIFFRACTION266(chain w and resid 478:535)
267X-RAY DIFFRACTION267(chain x and resid 302:336)
268X-RAY DIFFRACTION268(chain x and resid 337:384)
269X-RAY DIFFRACTION269(chain x and resid 385:438)
270X-RAY DIFFRACTION270(chain x and resid 439:496)
271X-RAY DIFFRACTION271(chain x and resid 497:522)
272X-RAY DIFFRACTION272(chain y and resid 310:339)
273X-RAY DIFFRACTION273(chain y and resid 340:366)
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276X-RAY DIFFRACTION276(chain y and resid 519:535)

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万見について

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お知らせ

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2022年2月9日: EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

  • EMDBのヘッダファイルのバージョン3が、公式のフォーマットとなりました。
  • これまでは公式だったバージョン1.9は、アーカイブから削除されます。

関連情報:EMDBヘッダ

外部リンク:wwPDBはEMDBデータモデルのバージョン3へ移行します

-
2020年8月12日: 新型コロナ情報

新型コロナ情報

URL: https://pdbj.org/emnavi/covid19.php

新ページ: EM Navigatorに新型コロナウイルスの特設ページを開設しました。

関連情報:Covid-19情報 / 2020年3月5日: 新型コロナウイルスの構造データ

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2020年3月5日: 新型コロナウイルスの構造データ

新型コロナウイルスの構造データ

関連情報:万見生物種 / 2020年8月12日: 新型コロナ情報

外部リンク:COVID-19特集ページ - PDBj / 今月の分子2020年2月：コロナウイルスプロテーアーゼ

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2019年1月31日: EMDBのIDの桁数の変更

EMDBのIDの桁数の変更

  • EMDBエントリに付与されているアクセスコード(EMDB-ID)は4桁の数字(例、EMD-1234)でしたが、間もなく枯渇します。これまでの4桁のID番号は4桁のまま変更されませんが、4桁の数字を使い切った後に発行されるIDは5桁以上の数字(例、EMD-12345)になります。5桁のIDは2019年の春頃から発行される見通しです。
  • EM Navigator/万見では、接頭語「EMD-」は省略されています。

関連情報:Q: 「EMD」とは何ですか？ / 万見/EM NavigatorにおけるID/アクセスコードの表記

外部リンク:EMDB Accession Codes are Changing Soon! / PDBjへお問い合わせ

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2017年7月12日: PDB大規模アップデート

PDB大規模アップデート

  • 新バージョンのPDBx/mmCIF辞書形式に基づくデータがリリースされました。
  • 今回の更新はバージョン番号が4から5になる大規模なもので、全エントリデータの書き換えが行われる「Remediation」というアップデートに該当します。
  • このバージョンアップで、電子顕微鏡の実験手法に関する多くの項目の書式が改定されました(例：em_softwareなど)。
  • EM NavigatorとYorodumiでも、この改定に基づいた表示内容になります。

外部リンク:wwPDB Remediation / OneDepデータ基準に準拠した、より強化された内容のモデル構造ファイルが、PDBアーカイブで公開されました。

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万見 (Yorodumi)

幾万の構造データを、幾万の視点から

  • 万見(Yorodumi)は、EMDB/PDB/SASBDBなどの構造データを閲覧するためのページです。
  • EM Navigatorの詳細ページの後継、Omokage検索のフロントエンドも兼ねています。

関連情報:EMDB / PDB / SASBDB / 3つのデータバンクの比較 / 万見検索 / 2016年8月31日: 新しいEM Navigatorと万見 / 万見文献 / Jmol/JSmol / 機能・相同性情報 / 新しいEM Navigatorと万見の変更点

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