- PDB-3nke: High resolution structure of the C-terminal domain CRISP-associat... -
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Basic information
Entry
Database: PDB / ID: 3nke
Title
High resolution structure of the C-terminal domain CRISP-associated protein Cas1 from Escherichia coli str. K-12
Components
protein ygbT
Keywords
IMMUNE SYSTEM / CRISPR / Cas1 / YgbT / Nuclease / DNA recombination / DNA repair
Function / homology
Function and homology information
CRISPR-cas system / crossover junction DNA endonuclease activity / 5'-flap endonuclease activity / maintenance of CRISPR repeat elements / defense response to virus / Hydrolases; Acting on ester bonds / DNA repair / DNA damage response / protein homodimerization activity / DNA binding ...CRISPR-cas system / crossover junction DNA endonuclease activity / 5'-flap endonuclease activity / maintenance of CRISPR repeat elements / defense response to virus / Hydrolases; Acting on ester bonds / DNA repair / DNA damage response / protein homodimerization activity / DNA binding / identical protein binding / metal ion binding / cytoplasm Similarity search - Function
CRISPR-associated protein Cas1, ECOLI subtype / CRISPR-associated protein Cas1, type I-E / CRISPR-associated endonuclease Cas1, C-terminal domain / CRISPR-associated endonuclease Cas1, N-terminal domain / : / CRISPR-associated protein Cas1 / CRISPR-associated endonuclease Cas1, C-terminal domain / CRISPR associated protein Cas1 / Four Helix Bundle (Hemerythrin (Met), subunit A) / Up-down Bundle / Mainly Alpha Similarity search - Domain/homology
Resolution: 1.4→33.2 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.997 / SU ML: 0.037 / Cross valid method: THROUGHOUT / ESU R: 0.061 / ESU R Free: 0.062 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20067
5778
5 %
RANDOM
Rwork
0.17656
-
-
-
obs
0.17777
109670
98.77 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 14.603 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0.55 Å2
0 Å2
3-
-
-
-0.56 Å2
Refinement step
Cycle: LAST / Resolution: 1.4→33.2 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4235
0
49
768
5052
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
4457
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3172
X-RAY DIFFRACTION
r_angle_refined_deg
1.591
1.993
6043
X-RAY DIFFRACTION
r_angle_other_deg
1.13
3
7681
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.401
5
576
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.008
21.872
187
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.253
15
771
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.173
15
53
X-RAY DIFFRACTION
r_chiral_restr
0.092
0.2
685
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
4935
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
947
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
0.9
1.5
2791
X-RAY DIFFRACTION
r_mcbond_other
0.232
1.5
1124
X-RAY DIFFRACTION
r_mcangle_it
1.608
2
4492
X-RAY DIFFRACTION
r_scbond_it
2.559
3
1666
X-RAY DIFFRACTION
r_scangle_it
4.117
4.5
1537
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.4→1.436 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.262
419
-
Rwork
0.248
8048
-
obs
-
-
99.06 %
Refinement TLS params.
Method: 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
0.8342
0.4116
0.0095
0.5236
0.7652
1.234
-0.0308
-0.0032
0.0233
0.0363
-0.0511
0.0294
-0.0076
-0.1803
0.082
0.0941
0.0242
-0.0043
0.1115
-0.0189
0.0987
3.9653
5.5106
31.4182
2
2.0096
0.0269
-1.0128
0.2266
0.1851
0.6089
-0.0569
0.1112
-0.0561
0.0343
-0.0104
0.0195
0.0529
-0.0469
0.0673
0.0966
-0.0157
0.0077
0.1045
-0.0194
0.0968
9.7977
-3.2315
18.1898
3
0.8796
0.5716
-0.1741
1.5722
-0.6757
0.4548
-0.014
0.0886
-0.0637
-0.1345
0.0046
0.0191
0.0759
0.0019
0.0094
0.1151
-0.0139
0.0035
0.0978
-0.0306
0.0772
12.1144
-8.5927
11.9092
4
2.8879
0.0227
-0.819
0.6191
0.379
0.2849
0.0836
-0.1036
-0.1494
0.0731
-0.0857
-0.0389
0.0391
0.0033
0.0021
0.1142
-0.0103
-0.0041
0.075
-0.0044
0.112
17.2676
-11.8283
19.2014
5
1.4309
0.512
0.3289
0.3419
-0.1861
0.512
0.0413
0.101
-0.0971
-0.0378
0.0319
0.0081
0.1018
0.0709
-0.0732
0.0932
0.0168
-0.006
0.0951
-0.0324
0.1024
34.0032
-8.0635
16.3383
6
3.0009
-6.031
-5.5757
19.4182
4.3171
4.7375
0.018
-0.4849
-0.5311
0.8675
-0.2728
-0.1187
0.0735
0.0888
0.2548
0.1641
-0.1113
-0.113
0.2515
0.1025
0.0974
34.7008
-9.4047
30.8828
7
1.4595
-1.6302
-0.087
2.1671
0.3132
0.2592
-0.0205
-0.112
0.0207
0.1135
0.042
-0.0558
0.028
-0.0034
-0.0214
0.0723
0.0151
-0.015
0.1224
-0.0237
0.1033
36.0623
-1.8542
27.8846
8
0.9663
0.3275
-0.45
0.7061
0.4031
0.95
-0.0403
-0.0787
0.0694
0.0325
0.0337
0.0246
0.0587
0.0656
0.0066
0.0758
0.0171
-0.0104
0.0958
-0.022
0.0956
16.9328
4.3875
30.332
9
0.8091
0.0467
-0.4025
-0.0007
0.1117
0.451
-0.0481
-0.0241
0.019
0.0179
0.0512
-0.0097
0.0607
0.0388
-0.0031
0.0896
0.0126
-0.0052
0.1071
-0.0156
0.102
24.9221
0.6572
24.7158
10
0.1694
-0.7598
-0.4565
1.8032
0.8403
1.6915
-0.0772
0.0717
0.0592
0.0668
0.0434
-0.0687
0.0258
0.0765
0.0339
0.041
-0.0074
-0.0145
0.1595
-0.0266
0.1171
45.039
2.8804
24.0471
11
2.2482
-1.0908
0.5565
0.6849
0.1401
0.6283
-0.0104
0.0727
-0.1844
0.0114
0.1119
0.0954
-0.1084
0.1396
-0.1015
0.0848
0.0017
0.0023
0.1037
-0.0123
0.1141
35.7127
11.7817
26.7084
12
2.926
1.1563
-0.0759
0.3808
0.0502
0.3839
-0.0401
0.1614
0.1723
-0.0045
0.0764
0.0552
-0.0509
-0.0368
-0.0363
0.0773
0.0078
-0.0148
0.0963
0.0072
0.1238
12.3329
10.3761
21.4116
13
2.234
-0.2675
-1.0509
0.1876
-0.6098
2.4739
-0.038
0.0187
0.0275
0.0652
-0.0082
-0.0036
-0.3007
-0.1254
0.0461
0.1422
0.0575
-0.0025
0.0794
0.0101
0.0873
9.0383
16.509
47.6926
14
0.5331
0.2391
0.1646
0.8832
-0.1779
0.2364
0.0736
0.0125
0.0127
0.0085
-0.0887
0.0115
-0.0262
-0.0932
0.0152
0.0925
0.0287
0.0087
0.1419
-0.0103
0.0722
5.0985
2.0641
59.44
15
2.8461
2.7384
4.2824
1.7979
3.2742
4.9025
0.0898
0.1179
-0.2007
0.1027
0.1146
0.0013
0.0318
0.1775
-0.2044
0.0758
0.0001
0.0242
0.1351
-0.0183
0.1432
0.0347
-6.2265
67.2719
16
-0.1505
0.5526
0.0681
1.5323
1.1409
2.1635
0.0037
-0.0061
0.0064
0.115
0.0182
-0.0238
0.2168
0.1131
-0.0219
0.1319
0.0271
-0.0137
0.0881
-0.0317
0.0829
7.6779
-12.493
59.8769
17
4.1548
1.0129
-0.2747
1.246
-0.4646
3.4402
-0.063
-0.1018
-0.0114
0.1073
-0.001
0.0423
0.5119
-0.0528
0.064
0.1948
-0.0115
0.0219
0.0041
-0.0231
0.0504
6.4083
-24.6953
47.5119
18
0.1764
-1.1945
0.0687
3.1128
0.1887
1.1503
-0.0371
-0.0116
0.0355
0.0648
0.0519
-0.0483
0.0927
-0.0119
-0.0147
0.1303
0.0164
-0.0005
0.0566
-0.0186
0.1019
11.7789
-15.0783
40.5863
19
0.3888
0.5408
0.0964
1.1529
0.0448
0.5945
0.0551
0.0386
-0.0427
0.0281
-0.0286
-0.0875
-0.0145
-0.0201
-0.0264
0.0885
0.0313
0.0045
0.1057
-0.003
0.0871
10.6278
1.0692
47.9057
20
0.7972
-0.8028
-0.0851
2.7548
0.544
0.0609
-0.0217
-0.0627
-0.0285
0.0317
0.0126
0.1097
0.153
-0.2022
0.009
0.1517
-0.0861
0.0104
0.141
-0.0119
0.09
2.15
-18.6269
41.2277
21
4.1469
-3.3601
-5.1781
5.6841
3.0437
3.0104
-0.1274
0.0739
-0.0748
-0.024
0.0493
0.0768
0.1754
-0.0327
0.0782
0.1353
0.0351
0.0102
0.0686
-0.0291
0.0878
9.9472
-20.5523
31.0473
22
3.2324
-3.4512
0.8405
4.0244
-1.3321
1.2162
-0.0746
0.0151
0.0915
0.0891
0.0313
-0.0616
0.1212
-0.1143
0.0433
0.0798
0.003
-0.0054
0.0842
-0.0098
0.1044
1.5045
-9.5283
33.4937
23
0.4457
0.1865
0.8936
1.7876
2.2504
3.5602
0.0215
-0.0238
0.0112
-0.0743
-0.0969
0.0535
-0.0375
-0.0998
0.0754
0.0784
0.0611
0.0039
0.1493
-0.0124
0.0673
-1.5398
3.2548
45.8324
24
12.6662
4.4206
-1.8911
8.9493
-5.0364
12.0307
0.3353
-0.0465
0.732
0.0649
-0.8071
0.2508
-0.4953
-0.6644
0.4717
0.0729
0.2125
0.0181
0.2182
-0.0514
0.0705
0.9832
13.9598
56.1769
25
1.1202
0.5333
0.8596
1.406
-0.0611
0.1713
-0.0124
-0.0415
0.004
-0.0463
0.0174
0.1619
-0.0864
0.0164
-0.005
0.1237
0.0231
-0.0207
0.0723
0.0011
0.1212
20.4364
19.7042
32.1361
26
0.2445
0.1022
0.306
0.3488
-0.3419
1.8131
-0.0103
0.0204
0.0089
0.0356
-0.0228
-0.0266
-0.0592
0.0419
0.0331
0.1128
-0.0127
-0.01
0.0857
-0.0004
0.0916
36.3915
20.436
42.0613
27
5.1023
-4.8163
-6.8968
4.4688
7.3769
16.7011
0.2704
-0.184
0.7546
0.0848
0.319
-0.8238
-0.1066
0.4657
-0.5894
0.1398
-0.0367
-0.0545
0.0492
-0.0348
0.2444
46.3018
22.2858
43.5913
28
2.2704
-0.6132
0.3624
0.1273
-0.0362
4.1884
-0.0569
0.0593
0.058
0.0043
-0.0135
-0.0054
0.2426
0.1517
0.0704
0.1022
0.0204
-0.0006
0.0998
0.014
0.0781
43.3242
12.8117
40.4964
29
1.0009
0.6996
-0.75
0.3213
-0.1201
0.7733
0.0254
-0.1074
-0.0429
-0.0258
-0.0516
-0.0136
0.0023
0.182
0.0262
0.0851
0.0541
0.0052
0.157
0.0316
0.0564
42.0425
5.6623
58.1761
30
6.6682
1.0809
-2.1866
3.9036
-0.4501
1.4685
0.0581
0.3649
-0.7108
0.0547
-0.0147
-0.0824
0.13
0.1108
-0.0434
0.08
0.0523
-0.0265
0.1109
-0.0266
0.1709
35.5044
-4.1891
56.3076
31
-0.0557
-0.1151
0.2175
0.5909
-0.5873
1.6552
0.0249
-0.0139
-0.0616
-0.0022
0.0619
0.0953
-0.0152
-0.0171
-0.0868
0.0826
0.0109
-0.0084
0.0896
0.0286
0.1158
24.1798
8.9946
46.0215
32
0.0385
-0.0527
0.6724
0.6527
0.0834
2.3151
0.0684
0.0104
-0.0703
-0.0052
0.0814
0.0589
0.079
0.1414
-0.1498
0.1077
0.0009
-0.0222
0.0848
-0.0083
0.1103
29.1962
9.3567
43.456
33
0.3729
-0.627
1.2871
1.3521
-1.4266
2.3464
0.0226
-0.0479
-0.0003
0.0334
0.0184
0.0487
-0.0279
0.0351
-0.041
0.0955
0.0053
-0.0019
0.1201
0.0412
0.0889
32.0348
5.7003
63.3934
34
0.8049
-0.5488
0.6108
2.7591
-0.7858
0.3784
0.0991
-0.0745
-0.0984
0.0397
-0.0636
0.0044
-0.0321
-0.0712
-0.0355
0.1134
0.0198
0.0167
0.0902
0.0411
0.1089
21.262
5.1486
62.5221
35
0.9356
0.4495
-2.1128
1.4193
-1.1778
3.3813
-0.0141
0.0126
-0.0354
0.129
0.0443
0.0636
-0.1191
0.0461
-0.0302
0.1456
0.0193
0.0164
0.0568
0.0107
0.1031
23.5891
21.7475
47.1618
36
17.1251
-1.1727
4.6222
6.2995
1.802
1.1996
0.161
0.0977
0.1945
0.1205
-0.3423
0.4783
-0.3355
0.1634
0.1813
0.3302
-0.0119
0.0157
0.0031
-0.0152
0.0905
23.9427
28.1377
35.0841
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
94 - 108
2
X-RAY DIFFRACTION
2
A
109 - 123
3
X-RAY DIFFRACTION
3
A
124 - 134
4
X-RAY DIFFRACTION
4
A
135 - 143
5
X-RAY DIFFRACTION
5
A
144 - 163
6
X-RAY DIFFRACTION
6
A
164 - 172
7
X-RAY DIFFRACTION
7
A
173 - 186
8
X-RAY DIFFRACTION
8
A
187 - 208
9
X-RAY DIFFRACTION
9
A
209 - 234
10
X-RAY DIFFRACTION
10
A
235 - 244
11
X-RAY DIFFRACTION
11
A
245 - 257
12
X-RAY DIFFRACTION
12
A
258 - 280
13
X-RAY DIFFRACTION
13
B
92 - 101
14
X-RAY DIFFRACTION
14
B
102 - 124
15
X-RAY DIFFRACTION
15
B
125 - 131
16
X-RAY DIFFRACTION
16
B
132 - 151
17
X-RAY DIFFRACTION
17
B
152 - 164
18
X-RAY DIFFRACTION
18
B
172 - 190
19
X-RAY DIFFRACTION
19
B
191 - 223
20
X-RAY DIFFRACTION
20
B
224 - 238
21
X-RAY DIFFRACTION
21
B
239 - 246
22
X-RAY DIFFRACTION
22
B
247 - 258
23
X-RAY DIFFRACTION
23
B
259 - 274
24
X-RAY DIFFRACTION
24
B
275 - 281
25
X-RAY DIFFRACTION
25
C
92 - 107
26
X-RAY DIFFRACTION
26
C
108 - 125
27
X-RAY DIFFRACTION
27
C
126 - 132
28
X-RAY DIFFRACTION
28
C
133 - 140
29
X-RAY DIFFRACTION
29
C
141 - 162
30
X-RAY DIFFRACTION
30
C
163 - 178
31
X-RAY DIFFRACTION
31
C
179 - 207
32
X-RAY DIFFRACTION
32
C
208 - 223
33
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262 - 274
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