SEQUENCE THE SEQUENCE OF THIS PROTEIN WAS NOT AVAILABLE AT THE UNIPROT DATABASE AT THE TIME OF ...SEQUENCE THE SEQUENCE OF THIS PROTEIN WAS NOT AVAILABLE AT THE UNIPROT DATABASE AT THE TIME OF DEPOSITION. THE SEQUENCE INFORMATION IS AVAILABLE AT PLASMODB, THE AUTHORITATIVE SEQUENCE REPOSITORY FOR PLASMODIUM SPECIES, WITH ACCESSION CODE PV111245. DUE TO CLONING PROCESS, THE CRYSTALLIZED POLYPEPTIDE HAS ADDITION OF AN UNCLEAVABLE N-TERMINAL HIS TAG (RESIDUES -7 TO 0).
Resolution: 1.89→35 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.947 / SU B: 4.701 / SU ML: 0.072 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.104 / ESU R Free: 0.11 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS GROUPS WERE DEFINED USING THE TLSMD SERVER: J.PAINTER & E.A.MERRITT (2006) ACTA CRYST. D62, 439-450, J.PAINTER & E.A.MERRITT (2006) J. ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS GROUPS WERE DEFINED USING THE TLSMD SERVER: J.PAINTER & E.A.MERRITT (2006) ACTA CRYST. D62, 439-450, J.PAINTER & E.A.MERRITT (2006) J.APPL.CRYST. 39, 109-111. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20061
2144
5 %
RANDOM
Rwork
0.15697
-
-
-
all
0.15903
42786
-
-
obs
0.15903
42786
98.36 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 21.575 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.11 Å2
0 Å2
0 Å2
2-
-
-2.13 Å2
0 Å2
3-
-
-
1.02 Å2
Refinement step
Cycle: LAST / Resolution: 1.89→35 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2915
0
26
248
3189
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.022
3095
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2085
X-RAY DIFFRACTION
r_angle_refined_deg
1.058
1.969
4186
X-RAY DIFFRACTION
r_angle_other_deg
0.806
3
5119
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.34
5
378
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.375
25.497
151
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.491
15
578
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.09
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.061
0.2
457
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
3444
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
601
X-RAY DIFFRACTION
r_nbd_refined
0.203
0.2
704
X-RAY DIFFRACTION
r_nbd_other
0.17
0.2
2239
X-RAY DIFFRACTION
r_nbtor_refined
0.175
0.2
1581
X-RAY DIFFRACTION
r_nbtor_other
0.083
0.2
1386
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.118
0.2
225
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.202
0.2
9
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.243
0.2
27
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.151
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
1.871
2.5
2372
X-RAY DIFFRACTION
r_mcbond_other
0.507
2.5
744
X-RAY DIFFRACTION
r_mcangle_it
2.127
3.75
3005
X-RAY DIFFRACTION
r_scbond_it
3.319
4
1422
X-RAY DIFFRACTION
r_scangle_it
4.332
6
1181
LS refinement shell
Resolution: 1.89→1.935 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.226
126
-
Rwork
0.219
2537
-
obs
-
2663
83.45 %
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
7.7464
-7.3077
0.5996
7.4027
-1.5608
1.9928
0.3629
0.6174
-0.1151
-0.6089
-0.3704
0.3833
0.0472
-0.0986
0.0075
0.0519
-0.0215
-0.0116
0.1108
-0.0693
0.1216
10.9887
6.0433
18.6956
2
3.5686
0.136
-1.6497
2.9292
-1.2632
6.8905
-0.3919
0.3923
-0.4681
-0.1703
0.0838
0.036
0.1114
-0.6256
0.3082
0.0027
-0.0543
0.0733
0.0987
-0.0845
0.2307
1.388
7.8873
29.575
3
1.3526
0.2367
-0.0018
1.6287
0.058
0.748
-0.0474
0.1098
-0.1708
0.0717
-0.0247
0.1655
-0.0526
-0.0234
0.0721
0.0715
-0.0278
0.0598
0.067
-0.0258
0.1107
16.4636
12.5882
29.792
4
2.7614
0.026
3.159
3.2316
-1.1571
4.6353
0.3097
0.002
-0.3122
0.903
-0.2198
-0.4264
0.5171
0.2872
-0.0899
0.2933
-0.0245
-0.0946
0.0042
0.0342
0.0165
34.1009
5.5502
44.2746
5
2.1055
0.3534
4.0796
14.6478
-1.9912
20.1044
0.2651
-0.5683
-0.1375
1.0455
-0.0524
-0.2358
0.7842
-0.3626
-0.2127
0.4492
-0.1314
-0.0407
0.0184
0.024
-0.1003
29.6825
7.5157
52.969
6
1.3232
-2.1339
0.0165
6.1263
2.0607
1.6227
0.1708
-0.3439
0.0098
0.872
-0.2346
0.156
0.017
-0.0344
0.0638
0.2881
-0.1197
0.0497
0.0831
-0.0245
-0.0139
25.4992
20.5891
47.8381
7
7.8048
-3.2416
-1.7222
6.07
1.1302
3.8352
0.1398
-0.5635
-0.0328
0.5456
0.0419
-0.2442
0.1051
0.2479
-0.1817
0.1936
-0.0802
-0.0613
0.1245
-0.0056
0.0431
36.084
16.5396
44.4689
8
19.2097
7.1386
2.9126
5.1031
1.0148
1.7003
0.1244
-0.1708
-0.5154
0.2982
-0.1001
-0.5214
0.2412
0.223
-0.0243
0.0703
0.0116
-0.0173
0.0684
-0.0012
0.0869
37.7477
6.8667
32.7336
9
1.9434
0.5135
0.6634
1.5386
0.6073
0.8774
0.0329
0.0268
-0.0604
0.1444
0.0007
-0.2562
0.0136
0.1907
-0.0336
0.0618
-0.0358
0.0141
0.0995
0.0023
0.0916
34.9283
13.9598
30.1462
10
3.107
-0.6172
0.1513
12.368
0.8247
2.2901
0.1629
0.1089
-0.0767
-0.4953
-0.0997
-0.1472
0.0426
0.1932
-0.0633
0.0767
-0.0108
0.0483
0.1166
-0.0144
0.0452
28.3012
6.2423
19.1532
11
0.1567
0.6165
0.0326
2.8966
1.5503
4.2934
0.0201
-0.1315
0.0783
0.0897
0.0566
-0.287
-0.139
0.3919
-0.0767
0.0382
-0.0759
-0.0024
0.1479
0.0084
0.0996
39.9955
26.65
31.8072
12
2.0839
0.4405
-0.5624
1.3367
0.2658
1.6718
-0.0299
0.0821
-0.0061
-0.0658
0.0153
-0.132
-0.102
0.2448
0.0146
0.111
-0.062
0.0089
0.1157
0.0186
0.0941
34.3903
26.0794
27.6847
13
2.8109
-0.1002
-1.9264
2.4967
1.4448
6.4694
-0.0942
-0.1716
0.2013
-0.0712
0.0249
-0.0964
-0.6896
0.4935
0.0693
0.1286
-0.1304
-0.0023
0.063
0.0338
0.0573
35.7027
38.1637
27.9307
14
1.2647
0.3933
-0.2342
1.5597
0.3993
1.0744
-0.0168
0.0414
0.2373
-0.0565
-0.0452
0.1597
-0.2545
0.0067
0.062
0.1214
-0.0488
0.0011
0.0379
0.0035
0.1
21.3972
35.4166
30.2415
15
4.8657
1.0265
2.3636
8.9692
1.2752
6.026
0.0659
-0.2056
0.1501
0.7604
-0.3204
0.5204
-0.1153
-0.0797
0.2545
0.1562
-0.0866
0.1104
0.0491
-0.0395
0.0697
17.0685
25.0192
43.5612
16
1.1999
-0.1895
0.5179
2.6094
-0.1755
1.1094
0.0339
-0.0193
0.0784
0.2204
-0.1383
0.3885
-0.0912
-0.0794
0.1045
0.0955
-0.0468
0.0823
0.0826
-0.0337
0.1466
14.2392
23.7436
34.5026
17
7.2936
-2.8984
-0.7235
2.7629
-0.8474
0.8712
-0.0754
-0.1151
-0.0548
0.3478
-0.0033
0.3883
-0.1608
-0.0182
0.0787
0.0502
-0.0435
0.1199
0.0304
-0.0523
0.1583
9.9882
15.9421
35.2723
18
1.6382
0.4279
0.2123
3.0036
0.5347
10.095
0.0719
0.0808
-0.0116
0.1988
-0.0463
0.6307
-0.109
-0.428
-0.0256
0.0156
-0.0202
0.0572
0.0541
-0.04
0.219
4.793
19.8264
28.7597
19
7.8698
1.9191
-1.1902
4.4469
-0.54
2.3643
-0.0849
0.3009
-0.0314
-0.3403
-0.0573
0.1812
-0.134
-0.0816
0.1422
0.0981
-0.0172
-0.0049
0.0948
0.0001
0.0617
18.043
22.3983
19.2053
20
12.2982
7.5971
-0.7891
8.3085
-1.3224
6.8348
-0.3998
0.5833
-0.086
-0.6814
0.1022
0.0515
0.1323
-0.0845
0.2975
0.1
-0.0322
0.0099
0.1184
-0.0344
-0.0006
18.6406
15.4947
12.0869
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
X-RAY DIFFRACTION
1
A
A
5 - 14
13 - 22
2
X-RAY DIFFRACTION
2
A
A
15 - 28
23 - 36
3
X-RAY DIFFRACTION
3
A
A
29 - 47
37 - 55
4
X-RAY DIFFRACTION
4
A
A
48 - 65
56 - 73
5
X-RAY DIFFRACTION
5
A
A
66 - 75
74 - 83
6
X-RAY DIFFRACTION
6
A
A
76 - 88
84 - 96
7
X-RAY DIFFRACTION
7
A
A
89 - 100
97 - 108
8
X-RAY DIFFRACTION
8
A
A
101 - 111
109 - 119
9
X-RAY DIFFRACTION
9
A
A
112 - 153
120 - 161
10
X-RAY DIFFRACTION
10
A
A
154 - 166
162 - 174
11
X-RAY DIFFRACTION
11
A
A
167 - 189
175 - 197
12
X-RAY DIFFRACTION
12
A
A
190 - 203
198 - 211
13
X-RAY DIFFRACTION
13
A
A
204 - 218
212 - 226
14
X-RAY DIFFRACTION
14
A
A
219 - 278
227 - 286
15
X-RAY DIFFRACTION
15
A
A
279 - 288
287 - 296
16
X-RAY DIFFRACTION
16
A
A
289 - 318
297 - 326
17
X-RAY DIFFRACTION
17
A
A
319 - 329
327 - 337
18
X-RAY DIFFRACTION
18
A
A
330 - 337
338 - 345
19
X-RAY DIFFRACTION
19
A
A
338 - 351
346 - 359
20
X-RAY DIFFRACTION
20
A
A
352 - 363
360 - 371
+
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