SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AF" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AF" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "AG" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN -7-STRANDED BARREL THIS IS REPRESENTED BY A -6-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BD" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN -3-STRANDED BARREL THIS IS REPRESENTED BY A -2-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "CB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN -1-STRANDED BARREL THIS IS REPRESENTED BY A 0-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "CD" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN -3-STRANDED BARREL THIS IS REPRESENTED BY A -2-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "DF" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN -2-STRANDED BARREL THIS IS REPRESENTED BY A -1-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "DG" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 0-STRANDED BARREL THIS IS REPRESENTED BY A 1-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
HEXACOORDINATED MAGNESIUM ION (MG A1470): FOUR WATERS OF THE COORDINATION SPHERE SUBSTITUTED BY OG1 ...HEXACOORDINATED MAGNESIUM ION (MG A1470): FOUR WATERS OF THE COORDINATION SPHERE SUBSTITUTED BY OG1 OF TWO THR AND O2B OR O1G OF GNP, RESPECTIVELY HEXACOORDINATED MAGNESIUM ION (MG B1470): TWO WATERS OF THE COORDINATION SPHERE SUBSTITUTED BY OG1 OF THR AND O2B OF GDP, RESPECTIVELY
-
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: 4.3 Å3/Da / 溶媒含有率: 71 % 解説: THE INCREASED MERGING R VALUE IN THE HIGHEST RESOLUTION SHELL OF 1.44 IS DUE TO ANISOTROPY OF THE DATA
結晶化
詳細: 10 MM KCL,20 MM TRIS/HCL (PH 7.5), 40 MM MGSO4, 2 MM DTT, 3 MM GDP, 1.8 - 2.0 M AMMONIUM SULFATE, 100 MM SODIUM CITRATE (PH 6.0), 1 MM DEOXYCHOLIC ACID
-
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: SLS / ビームライン: X06SA / 波長: 1
検出器
タイプ: MARRESEARCH / 検出器: CCD / 日付: 2003年12月19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: 3.34→35 Å / Num. obs: 102021 / % possible obs: 98.4 % / Observed criterion σ(I): -3 / 冗長度: 4.6 % / Biso Wilson estimate: 104.37 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 9.24
反射 シェル
解像度: 3.34→3.54 Å / 冗長度: 4.7 % / Rmerge(I) obs: 1.44 / Mean I/σ(I) obs: 1.36 / % possible all: 97.5
解像度: 3.34→19.938 Å / SU ML: 0.4 / σ(F): 0.75 / 位相誤差: 23.98 / 立体化学のターゲット値: ML 詳細: A FOBS OVER SIGMA_FOBS CUTOFF OF 0.75 WAS APPLIED OWING TO ANISOTROPY OF THE DATA. THE MODEL WAS REFINED AGAINST ANOMALOUSLY SCALED DATA
Rfactor
反射数
%反射
Rfree
0.2233
3599
4.2 %
Rwork
0.179
-
-
obs
0.1809
85487
82.85 %
溶媒の処理
減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL
原子変位パラメータ
Biso mean: 198.98 Å2
精密化ステップ
サイクル: LAST / 解像度: 3.34→19.938 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
14305
0
312
6
14623
拘束条件
Refine-ID
タイプ
Dev ideal
数
X-RAY DIFFRACTION
f_bond_d
0.007
14833
X-RAY DIFFRACTION
f_angle_d
1.15
20055
X-RAY DIFFRACTION
f_dihedral_angle_d
15.69
5666
X-RAY DIFFRACTION
f_chiral_restr
0.071
2424
X-RAY DIFFRACTION
f_plane_restr
0.004
2455
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 (%)
3.3401-3.3838
0.373
105
0.3458
2206
X-RAY DIFFRACTION
59
3.3838-3.4299
0.3578
95
0.3148
2250
X-RAY DIFFRACTION
60
3.4299-3.4787
0.3537
115
0.304
2514
X-RAY DIFFRACTION
65
3.4787-3.5303
0.3197
114
0.2789
2457
X-RAY DIFFRACTION
66
3.5303-3.5852
0.3096
107
0.268
2517
X-RAY DIFFRACTION
65
3.5852-3.6436
0.2747
110
0.2497
2564
X-RAY DIFFRACTION
68
3.6436-3.706
0.2706
116
0.2526
2777
X-RAY DIFFRACTION
74
3.706-3.773
0.2552
129
0.2229
2878
X-RAY DIFFRACTION
75
3.773-3.8451
0.2514
117
0.2144
2860
X-RAY DIFFRACTION
74
3.8451-3.923
0.2443
126
0.2004
2926
X-RAY DIFFRACTION
78
3.923-4.0076
0.2212
131
0.1858
2984
X-RAY DIFFRACTION
78
4.0076-4.1
0.2348
136
0.1779
3131
X-RAY DIFFRACTION
81
4.1-4.2016
0.1791
142
0.1631
3206
X-RAY DIFFRACTION
84
4.2016-4.3141
0.196
146
0.1371
3298
X-RAY DIFFRACTION
87
4.3141-4.4397
0.1768
154
0.1334
3420
X-RAY DIFFRACTION
90
4.4397-4.5814
0.1451
153
0.1294
3459
X-RAY DIFFRACTION
91
4.5814-4.743
0.1791
161
0.1257
3520
X-RAY DIFFRACTION
92
4.743-4.9301
0.1869
157
0.1318
3506
X-RAY DIFFRACTION
93
4.9301-5.1508
0.1926
157
0.1402
3578
X-RAY DIFFRACTION
94
5.1508-5.4172
0.2322
158
0.1613
3618
X-RAY DIFFRACTION
94
5.4172-5.749
0.2317
158
0.1724
3569
X-RAY DIFFRACTION
96
5.749-6.1806
0.2728
160
0.1822
3690
X-RAY DIFFRACTION
96
6.1806-6.7802
0.2384
168
0.1807
3685
X-RAY DIFFRACTION
97
6.7802-7.7112
0.2346
167
0.1702
3764
X-RAY DIFFRACTION
98
7.7112-9.5351
0.1807
160
0.1632
3757
X-RAY DIFFRACTION
99
9.5351-19.9386
0.2315
157
0.1981
3754
X-RAY DIFFRACTION
98
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
4.6916
-0.5385
0.1535
5.6173
0.9538
6.2583
-0.3294
-0.8995
-0.2372
0.515
0.0261
0.7892
0.3375
-1.1057
0.2893
0.6867
-0.1452
0.0444
1.7339
-0.1266
0.9146
28.1802
-37.8796
-50.2099
2
6.4735
-0.8562
3.0986
6.2919
-2.9655
3.0804
-0.2996
0.0945
0.3716
-0.0522
0.4065
0.6338
-0.5375
-0.4259
-0.152
1.1765
0.4616
-0.0283
1.0754
-0.0532
0.9756
44.0224
-13.3827
-9.7049
3
5.6969
-0.0568
-1.6618
2.8313
-0.9217
7.3375
-0.1082
0.6768
-0.1877
-0.3614
0.1073
0.0521
0.2902
-0.2757
-0.0359
0.6906
0.047
-0.0597
0.6911
-0.0387
0.6196
68.9321
-49.6899
24.1196
4
0.8609
-2.8074
-0.6972
8.8753
-1.1732
2.9439
-0.3839
0.2667
0.9765
-0.5261
0.5662
1.3609
-0.9745
-0.9241
-0.2894
2.8514
0.9024
-0.1977
1.8501
-0.1741
2.6342
30.8035
15.7246
-17.6783
5
6.1143
-0.1007
-2.1035
7.5302
4.1443
3.2184
-0.2223
-3.126
0.7367
0.7196
-0.2484
-0.1268
0.6613
-1.2909
0.1269
1.472
0.3357
-0.2234
3.6159
-0.5768
1.2748
18.6487
-24.6112
-27.6717
6
9.1167
2.3976
-1.3551
7.7016
-0.7311
7.8467
-0.2921
-0.9484
0.1066
0.7061
0.281
0.1383
-0.7192
-0.1586
0.0307
0.8922
0.2514
-0.0779
0.8846
-0.0046
0.5164
58.5145
-27.5039
8.4956
7
7.544
-1.0018
1.0902
9.0503
1.7908
7.6247
0.1362
0.1591
0.3244
-0.7957
0.0172
-0.9053
-0.4912
1.5417
-0.209
0.6187
-0.1009
0.1882
0.9576
0.067
0.6609
92.5303
-46.2567
11.824
8
4.645
-1.0847
1.5778
4.8225
0.5303
2.5287
-0.4278
-0.656
-0.6991
-1.6499
1.1013
-0.4793
-1.6247
-0.4218
-0.3994
4.7437
0.7624
-0.1681
1.9797
0.228
2.5148
39.3004
32.1704
-36.01
9
8.102
-3.9232
-0.0925
7.1278
0.4911
1.2399
-0.0498
0.272
-0.1605
-0.4895
-0.4286
0.8914
0.1447
-1.5394
0.6553
1.1906
0.1628
-0.0885
3.3554
-0.4997
1.6806
0.4134
-27.8644
-51.6465
10
7.4471
0.1479
-5.3765
9.2452
-0.5846
5.8214
0.4391
0.8366
-0.6795
-1.2733
0.1676
1.8109
0.1798
-2.371
-0.617
1.2089
-0.139
-0.318
1.9971
0.2502
1.1969
30.1913
-37.3631
1.4771
11
3.329
-0.1761
-2.0023
3.4064
-1.4921
6.379
-0.0441
-0.4229
-0.2603
0.1354
-0.2539
-0.3284
-0.4518
1.0244
0.3146
0.5391
0.0724
-0.0884
1.2356
0.0239
0.8083
94.3118
-53.4003
41.8289
12
6.6071
2.5269
1.6348
4.5501
1.4115
0.3831
-1.0067
0.5866
0.8222
-0.5705
0.5253
-1.4906
-1.6185
0.236
0.6312
3.1428
-0.2013
-0.4153
1.3492
-0.1906
1.972
61.4232
15.3474
-25.1932
13
5.18
1.073
4.2114
5.9012
1.0832
3.3742
0.084
-0.8399
0.8211
0.7424
-0.696
-0.545
-1.3095
0.0225
0.7593
1.8859
-0.0592
-0.2741
3.7629
0.0756
2.2539
-24.7568
-22.207
-76.1033
14
5.2766
3.6136
0.9873
3.8291
-1.2715
2.7356
-0.7058
1.0923
3.5966
-0.3409
0.338
2.037
0.1059
-2.4996
0.4367
2.1634
-0.0508
-0.5144
2.8932
0.5814
2.8839
-1.7542
-50.3357
-0.8769
15
6.6592
-0.4878
6.443
6.9997
-3.0921
9.7953
0.1797
-0.0825
-0.0737
0.6533
-0.4211
-1.2443
0.4864
0.57
0.1637
1.3427
0.3011
-0.1495
1.7962
0.0221
1.3072
111.2807
-55.1887
74.0216
16
3.0042
1.1086
-1.7621
7.7027
-3.5597
2.0919
1.9603
-2.1876
0.3753
0.2525
-1.1298
-2.6377
-0.1119
-0.0035
-0.752
3.2693
-0.8004
0.0895
2.4598
-0.0512
3.5581
95.9745
7.3887
-16.0496
17
9.9523
4.6651
7.1504
3.6974
4.1745
5.586
0.0766
-1.7374
0.5416
1.4875
-0.173
-1.5918
-0.924
3.1788
0.0408
2.993
0.6469
-1.7642
2.2983
-0.4174
4.3696
30.1397
-21.7803
-14.9504
18
4.8705
4.3299
0.2428
4.3294
1.684
4.5209
-0.7863
0.4617
1.1222
-0.3482
0.3784
0.4702
-0.093
1.0754
0.1861
2.1445
-0.8259
-0.8922
1.9098
0.7676
2.072
75.5051
-25.0253
4.4711
19
7.9145
-6.3961
-4.1701
7.0292
5.7306
5.2075
1.4158
-2.4866
-1.5859
1.0817
-1.6967
1.1528
1.1991
-0.6315
0.2205
1.8026
-0.3622
0.51
1.1024
0.2573
1.0458
70.2126
-61.7634
40.4616
20
7.5903
1.2501
-5.3911
5.5076
0.5743
6.603
-0.4899
0.5346
-0.6547
-0.433
1.1235
-0.0279
1.5758
-1.4917
-0.3196
1.2619
-0.3826
-0.5719
1.4657
-0.1843
1.1575
48.4485
-56.8237
27.147
21
5.1323
3.385
-1.3934
4.2133
2.57
6.5222
-0.0275
1.9846
0.3767
-0.5003
-0.657
1.3796
-0.4714
-1.6183
0.4834
0.4728
0.0942
0.0921
1.7889
-0.0521
0.8122
49.1086
-49.7944
30.6364
22
9.6437
5.0939
3.2498
6.4401
0.0746
1.8066
-0.0757
-0.4724
-1.4269
0.5453
-0.8544
-0.4631
0.9308
-0.1187
0.676
1.4445
0.1661
0.1146
0.8432
-0.0048
0.4085
79.5748
-58.5688
53.7061
23
2
2
2
2
2
2.0001
6.8943
-10.9211
5.5991
23.6516
-2.982
-3.8514
-5.3587
-39.453
-3.9496
2.8997
-0.4787
0.1627
4.1744
-0.9042
1.6203
48.9828
-35.9443
-10.5015
24
1.9999
-3.1919
-7.9659
3.1216
4.1907
6.7432
4.1933
-56.2226
-5.4729
7.3321
6.7086
42.5611
2.1671
-33.4043
-10.9215
2.3624
0.2223
0.2532
3.3294
0.4774
2.8939
72.6827
-37.902
5.1068
25
3.353
3.3552
2.0096
3.3589
1.9787
1.9759
-1.868
-7.8751
6.5056
3.8291
1.3852
7.7226
-8.2021
-28.7421
0.4538
1.8588
-0.3268
-0.5372
2.3935
0.1996
1.3026
79.5308
-49.4217
43.6132
26
2
5.8834
2.0001
2
2
2
-2.2043
12.6691
0.0464
31.4882
5.3002
-12.4946
5.3946
0.22
-3.1228
2.1244
-0.034
-0.2653
2.2635
0.5533
1.604
75.8303
-45.3738
47.1238
27
2
2
2
2
4.1487
6.2554
2.8443
-1.8573
-19.6993
8.4588
-4.7516
-21.7767
11.5258
-7.8119
1.8666
1.2211
0.148
-0.0267
2.1458
-0.38
1.621
113.28
-54.5095
57.617
28
1.9999
2
2
1.9999
2
1.9999
-0.0713
10.2881
-6.4012
-12.4744
-1.0017
2.7868
-17.0654
5.9662
1.0711
1.3391
0.3978
0.4587
1.3503
0.8877
1.9009
89.619
-65.8393
54.9117
精密化 TLSグループ
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
((CHAINAANDRESID0:179) OR (CHAINAANDRESID1469:1470) OR (CHAINAANDRESID2002:2004))
2
X-RAY DIFFRACTION
2
((CHAINBANDRESID1:179) OR (CHAINBANDRESID1469:1470) OR (CHAINBANDRESID2001:2004))