Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 2→40.39 Å / Num. obs: 183360 / % possible obs: 97.9 % / Observed criterion σ(I): 2.9 / Redundancy: 5.1 % / Biso Wilson estimate: 25.99 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 10.1
Reflection shell
Resolution: 2→2.11 Å / Redundancy: 5 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.9 / % possible all: 97.9
-
Processing
Software
Name
Version
Classification
BUSTER
2.8.0
refinement
MOSFLM
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: MIRAS Starting model: NONE Resolution: 2→39.43 Å / Cor.coef. Fo:Fc: 0.9444 / Cor.coef. Fo:Fc free: 0.9307 / Cross valid method: THROUGHOUT / σ(F): 0 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=19866. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=19866. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=4.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2103
1844
1.01 %
RANDOM
Rwork
0.1741
-
-
-
obs
0.1745
183317
-
-
Displacement parameters
Biso mean: 32.27 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.7943 Å2
0 Å2
4.5647 Å2
2-
-
-1.2229 Å2
0 Å2
3-
-
-
-0.5715 Å2
Refine analyze
Luzzati coordinate error obs: 0.227 Å
Refinement step
Cycle: LAST / Resolution: 2→39.43 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
18408
0
4
1371
19783
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
18886
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.04
25593
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
6700
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
502
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
2754
HARMONIC
5
X-RAY DIFFRACTION
t_it
18886
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3
X-RAY DIFFRACTION
t_other_torsion
16.06
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
2432
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
22080
SEMIHARMONIC
4
LS refinement shell
Resolution: 2→2.05 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2068
163
1.2 %
Rwork
0.1936
13446
-
all
0.1938
13609
-
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
0.232
-0.4541
-0.9649
1.3497
-1.6715
0.5355
-0.0036
-0.1345
0.0661
0.0176
0.0231
0.0644
-0.0263
-0.0195
-0.0195
-0.1348
-0.0198
-0.0022
0.1759
0.025
-0.0997
8.9383
15.0561
82.5508
2
1.1669
-0.0394
0.648
0.7259
-0.3241
1.0119
-0.1328
-0.0849
0.1788
0.0361
0.0213
-0.0177
-0.1185
-0.0933
0.1115
-0.0756
0.0357
-0.0263
-0.0482
-0.0191
-0.0418
-4.5015
26.7509
39.4406
3
0.209
-0.3068
-0.8345
0.5412
-0.6667
-0.209
-0.0063
0.0011
-0.0028
0.0216
0.0222
0.0028
-0.0302
-0.0175
-0.0159
0.0077
0.1426
0.0945
-0.0427
0.048
0.1465
-4.0897
-12.2953
41.929
4
0.5824
-0.1732
0.1023
0.5639
0.017
0.4993
0.0243
-0.0022
-0.0518
0.0097
-0.0467
0.0539
-0.0078
-0.0179
0.0224
-0.0362
0.0066
0.0081
-0.0366
-0.012
-0.0434
-28.1849
15.0149
26.2768
5
2.6925
-0.4926
-0.3948
3.1409
1.0041
1.8124
0.0474
0.0473
-0.1081
-0.1244
0.0383
-0.2659
-0.082
0.1568
-0.0857
-0.0062
0.0208
-0.0015
0.0188
0.008
-0.0553
-14.0733
18.1967
8.7761
6
0.7125
1.4771
-2.0049
0.9001
0.4773
-0.4907
-0.0016
0.0785
0.0319
-0.0862
-0.0326
-0.0526
-0.0231
0.1447
0.0342
-0.0866
-0.001
0.017
0.1593
0.0973
-0.1201
53.1954
-20.0632
39.5245
7
0.8952
-0.2648
0.6397
1.2911
-0.8655
1.7208
0.1996
0.0538
-0.1706
-0.1928
-0.007
0.2001
0.425
0.0755
-0.1926
-0.0411
0.0395
-0.0861
-0.1089
-0.0058
-0.1033
11.0371
-21.2856
19.6001
8
0.0568
-0.1876
-0.2268
0
1.4834
-0.0567
0.003
0.0263
0.0019
0.0104
0.0354
0.02
-0.0163
-0.0014
-0.0384
0.0464
-0.0431
0.0642
0.0363
-0.1057
-0.0026
19.5204
16.3244
26.5355
9
0.7581
0.2651
0.0901
0.6135
0.0347
1.2132
-0.0413
0.0582
-0.0539
-0.0294
0.0512
-0.0448
0.0173
0.0668
-0.0099
-0.0919
0.0282
0.0005
-0.0536
0.0021
-0.0289
4.332
-3.7059
-2.6249
10
-0.2154
0.382
0.7644
1.4852
1.1703
1.7683
-0.0349
0.063
0.0922
0.1335
-0.0097
0.0558
0.0062
-0.0832
0.0446
-0.0354
0.0331
0.0096
0.0111
0.0021
0.0186
-15.8089
-4.5526
8.4221
11
0.8128
-0.3689
-0.3279
0.0096
-0.5387
-0.0932
-0.0335
-0.0854
0.0482
0.0184
0.056
-0.0149
0.1495
-0.0373
-0.0225
-0.0881
-0.1152
-0.1102
0.0571
0.1389
0.0062
-6.8672
-28.6992
32.2435
12
1.043
-0.1385
0.1936
0.6283
0.0334
1.1595
0.0489
0.0738
-0.078
-0.0785
-0.0077
0.0425
0.0517
0.0385
-0.0412
-0.0296
0.0083
-0.0307
-0.0959
0.0134
-0.0466
32.6978
-28.3757
51.4787
13
0.4853
0.8151
0.3003
0.664
-0.0683
0.0759
-0.0027
-0.016
-0.0452
-0.0068
0.0001
0.0147
-0.0043
0.0025
0.0026
0.0837
0.0134
0.0926
-0.1424
0.0806
0.167
10.029
-0.4794
67.6362
14
0.7595
0.1026
0.3401
0.5257
-0.0355
0.64
0.0241
-0.0463
-0.0331
0.13
-0.0252
-0.0073
-0.0215
-0.0436
0.0012
-0.0155
-0.0111
-0.009
-0.0791
0.0018
-0.047
36.2061
-28.1011
80.1912
15
1.5744
-1.133
-0.7764
4.4036
1.6595
3.1866
0.0543
0.0671
0.1025
-0.1534
0.0342
-0.1478
-0.1968
-0.1028
-0.0885
-0.0408
-0.0391
-0.0378
-0.0502
0.0427
0.025
53.5445
-14.7297
73.5904
16
0.1367
-0.7866
-0.3095
0.3208
-0.1305
0.7324
0.0028
0.0209
0.1142
0.0529
-0.0159
-0.0326
0.0742
0.0102
0.0131
-0.1292
-0.039
-0.0337
0.0835
0.1205
-0.0041
11.1478
34.9519
25.1392
17
1.7513
-0.1125
0.3245
0.4557
-0.2714
1.1848
-0.0633
-0.2459
0.2347
0.0469
-0.0135
-0.0151
-0.1215
-0.0447
0.0768
-0.0751
0.0081
-0.0178
-0.0697
-0.0427
-0.068
24.9257
23.4515
65.1857
18
-0.0134
-0.0482
0.0535
0.6247
0.9639
0.0134
0.0012
-0.0186
-0.0122
-0.0218
0.0005
0.0039
-0.0163
-0.0263
-0.0017
0.1035
-0.0184
-0.0573
-0.1005
-0.1269
0.0941
39.4666
-3.2995
40.015
19
0.5494
0.0569
0.5725
0.5036
0.4043
3.0648
-0.0761
0.0603
0.0067
0.0083
0.0123
-0.0177
-0.2373
0.5558
0.0639
-0.1043
-0.0308
-0.0052
-0.018
0.043
-0.1236
52.1191
15.865
71.0032
20
-0.3837
1.3927
1.4565
1.9353
1.1882
1.6116
0.0104
-0.0051
-0.1176
0.018
-0.0852
0.0338
0.0199
0.0137
0.0748
0.0345
-0.0206
-0.0309
-0.0559
0.0366
-0.0027
41.5719
0.8359
85.0764
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAIN A AND RESSEQ 36- 58)
2
X-RAY DIFFRACTION
2
(CHAIN A AND RESSEQ 59-256, 586-629)
3
X-RAY DIFFRACTION
3
(CHAIN A AND RESSEQ 257-268)
4
X-RAY DIFFRACTION
4
(CHAIN A AND RESSEQ 269-394, 425-585)
5
X-RAY DIFFRACTION
5
(CHAIN A AND RESSEQ 395-424)
6
X-RAY DIFFRACTION
6
(CHAIN B AND RESSEQ 36-58)
7
X-RAY DIFFRACTION
7
(CHAIN B AND RESSEQ 59-256, 586-629)
8
X-RAY DIFFRACTION
8
(CHAIN B AND RESSEQ 257-268)
9
X-RAY DIFFRACTION
9
(CHAIN B AND RESSEQ 269-394, 425-585)
10
X-RAY DIFFRACTION
10
(CHAIN B AND RESSEQ 395-424)
11
X-RAY DIFFRACTION
11
(CHAIN C AND RESSEQ 40-58)
12
X-RAY DIFFRACTION
12
(CHAIN C AND RESSEQ 59-256, 586-629)
13
X-RAY DIFFRACTION
13
(CHAIN C AND RESSEQ 257-268)
14
X-RAY DIFFRACTION
14
CHAIN C AND RESSEQ 269-394,425-585)
15
X-RAY DIFFRACTION
15
(CHAIN C AND RESSEQ 395-424)
16
X-RAY DIFFRACTION
16
(CHAIN D AND RESSEQ 40-58)
17
X-RAY DIFFRACTION
17
(CHAIN D AND RESSEQ 59-256,586-629)
18
X-RAY DIFFRACTION
18
(CHAIN D AND RESSEQ 257-268)
19
X-RAY DIFFRACTION
19
(CHAIN D AND RESSEQ 269-394, 425-585)
20
X-RAY DIFFRACTION
20
(CHAIN D AND RESSEQ 395-424)
+
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