Mass: 18.015 Da / Num. of mol.: 474 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE SIX N-TERMINAL RESIDUES REMAIN FROM THE EXPRESSION TAG OF CHAIN A. THE SIX N-TERMINAL RESIDUES ...THE SIX N-TERMINAL RESIDUES REMAIN FROM THE EXPRESSION TAG OF CHAIN A. THE SIX N-TERMINAL RESIDUES REMAIN FROM THE EXPRESSION TAG OF CHAIN B.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.2 Å3/Da / Density % sol: 62 % / Description: NONE
Resolution: 1.65→76.307 Å / SU ML: 0.16 / σ(F): 1.99 / Phase error: 19.17 / Stereochemistry target values: ML Details: HYDROGENS WERE REFINED IN THE RIDING POSITIONS. TLS PARAMETERS WERE REFINED. SIDE CHAINS OF THE FOLLOWING RESIDUES HAVE DOUBLE CONFORMATIONS. CHAIN A, RESIDUES 1360, 1497, 1532, 1539, 1552, ...Details: HYDROGENS WERE REFINED IN THE RIDING POSITIONS. TLS PARAMETERS WERE REFINED. SIDE CHAINS OF THE FOLLOWING RESIDUES HAVE DOUBLE CONFORMATIONS. CHAIN A, RESIDUES 1360, 1497, 1532, 1539, 1552, 1558. CHAIN B, RESIDUES 133. SIDE CHAINS OF THE FOLLOWING RESIDUES WERE TRUNCATED AT CB ATOMS. CHAIN A, RESIDUES 1478, 1587, 1588, 1601. CHAIN B, RESIDUES 16, 18. THE FOLLOWING RESIDUES ARE DISORDERED. CHAIN A, RESIDUES 1350, 1589 TO 1600, 1606-1607. CHAIN B, RESIDUES 13 TO 15.
Rfactor
Num. reflection
% reflection
Rfree
0.1788
4388
5 %
Rwork
0.1596
-
-
obs
0.1606
87644
99.53 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 38.5 Å2
Refinement step
Cycle: LAST / Resolution: 1.65→76.307 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4054
0
12
474
4540
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.011
4200
X-RAY DIFFRACTION
f_angle_d
1.266
5699
X-RAY DIFFRACTION
f_dihedral_angle_d
14.361
1610
X-RAY DIFFRACTION
f_chiral_restr
0.053
660
X-RAY DIFFRACTION
f_plane_restr
0.008
732
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.65-1.6688
0.3089
146
0.2731
2708
X-RAY DIFFRACTION
99
1.6688-1.6884
0.2878
143
0.2626
2745
X-RAY DIFFRACTION
99
1.6884-1.709
0.3144
146
0.2488
2750
X-RAY DIFFRACTION
99
1.709-1.7306
0.2607
143
0.2292
2789
X-RAY DIFFRACTION
99
1.7306-1.7534
0.2736
149
0.2205
2757
X-RAY DIFFRACTION
100
1.7534-1.7774
0.2231
143
0.218
2717
X-RAY DIFFRACTION
100
1.7774-1.8028
0.2118
147
0.204
2785
X-RAY DIFFRACTION
99
1.8028-1.8297
0.2305
146
0.1988
2780
X-RAY DIFFRACTION
100
1.8297-1.8583
0.202
146
0.1947
2779
X-RAY DIFFRACTION
100
1.8583-1.8888
0.2069
142
0.1911
2738
X-RAY DIFFRACTION
99
1.8888-1.9214
0.202
148
0.1873
2778
X-RAY DIFFRACTION
99
1.9214-1.9563
0.2183
146
0.1813
2768
X-RAY DIFFRACTION
100
1.9563-1.9939
0.2074
145
0.1752
2741
X-RAY DIFFRACTION
100
1.9939-2.0346
0.1819
146
0.167
2798
X-RAY DIFFRACTION
100
2.0346-2.0789
0.1854
147
0.1615
2760
X-RAY DIFFRACTION
100
2.0789-2.1272
0.1977
147
0.1593
2800
X-RAY DIFFRACTION
100
2.1272-2.1804
0.1645
147
0.159
2790
X-RAY DIFFRACTION
100
2.1804-2.2394
0.197
145
0.1528
2751
X-RAY DIFFRACTION
100
2.2394-2.3053
0.1705
146
0.1529
2765
X-RAY DIFFRACTION
100
2.3053-2.3797
0.1613
145
0.1456
2801
X-RAY DIFFRACTION
100
2.3797-2.4648
0.1654
147
0.1415
2764
X-RAY DIFFRACTION
100
2.4648-2.5634
0.1782
147
0.1442
2782
X-RAY DIFFRACTION
100
2.5634-2.6801
0.1489
148
0.1468
2799
X-RAY DIFFRACTION
100
2.6801-2.8214
0.1675
147
0.1509
2794
X-RAY DIFFRACTION
100
2.8214-2.9982
0.1779
147
0.1563
2783
X-RAY DIFFRACTION
100
2.9982-3.2297
0.1747
146
0.1613
2775
X-RAY DIFFRACTION
99
3.2297-3.5547
0.2122
147
0.1556
2793
X-RAY DIFFRACTION
99
3.5547-4.0691
0.1635
147
0.1528
2782
X-RAY DIFFRACTION
99
4.0691-5.1264
0.1373
148
0.1373
2815
X-RAY DIFFRACTION
99
5.1264-76.389
0.1761
151
0.1629
2869
X-RAY DIFFRACTION
99
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
0.6307
-0.0692
-0.2442
0.8122
-0.1979
0.4007
0.0657
0.3369
-0.4558
-0.1155
-0.0355
-0.284
0.1802
0.1518
0
0.4685
0.0495
-0.0989
0.3567
-0.0423
0.4725
45.6746
-11.8078
35.3131
2
1.4358
-0.1731
1.0625
1.0909
0.0257
1.084
0.0411
0.0262
0.1791
0.0803
-0.0184
-0.267
0.0668
0.1796
0.0035
0.2267
0.0195
-0.0312
0.2289
0.0005
0.2673
34.2356
0.9758
35.4551
3
1.2592
0.4561
1.376
1.8601
0.0731
1.5451
0.0844
0.5085
-0.2109
-0.0658
-0.0886
-0.4565
0.1679
0.3497
0.001
0.2547
0.0555
-0.051
0.296
0.0149
0.3199
45.4647
-2.6698
32.3027
4
0.1018
0.0279
0.0323
0.1362
-0.0887
0.1026
0.1354
-0.8781
0.6857
0.3259
0.0674
-0.0531
-0.2182
-0.1978
-0.0005
0.2853
-0.0291
0.0212
0.5943
-0.0776
0.4051
4.3517
8.0689
46.9966
5
0.0166
0.0244
0.0166
0.0403
0.0393
0.0276
0.0932
0.2911
0.1951
-0.0812
-0.1053
0.228
-0.1017
-0.3352
0.0004
0.1669
0.0272
0.0239
0.3786
0.0452
0.2855
-2.6348
7.3738
29.3582
6
0.5183
0.2822
0.0972
0.267
-0.0981
0.4858
-0.0167
-0.0823
-0.9013
0.2589
0.0957
0.3302
0.3248
-0.2039
-0.019
0.3222
-0.0762
0.009
0.2952
0.0161
0.3814
12.2471
-8.3722
33.4255
7
0.0408
0.0089
-0.0024
0.0121
-0.008
0.0069
0.0951
-0.0366
0.0558
0.0726
0.2044
-0.1617
-0.0937
0.1601
-0.0002
0.9196
-0.1504
-0.0425
0.7092
0.275
1.3247
41.7998
31.8685
14.715
8
1.6679
-0.0636
-0.2715
1.7995
-0.0313
1.4465
-0.0214
0.2173
-0.1281
-0.1596
0.0067
0.1376
0.2061
-0.1264
-0.0017
0.214
-0.0227
-0.0215
0.1949
-0.034
0.1717
17.3735
-1.982
18.6209
9
2.1771
0.9101
-1.0806
2.7121
-1.1104
2.768
-0.0104
0.2152
0.1467
-0.0546
0.0495
0.0359
-0.1035
0.0241
0
0.3046
-0.0236
0.0176
0.272
0.0322
0.2555
30.2697
20.0055
4.6239
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAIN 'A' AND (RESID1351THROUGH1386 )
2
X-RAY DIFFRACTION
2
CHAINAAND (RESID1387THROUGH1476 )
3
X-RAY DIFFRACTION
3
CHAINAAND (RESID1477THROUGH1522 )
4
X-RAY DIFFRACTION
4
CHAINAAND (RESID1523THROUGH1542 )
5
X-RAY DIFFRACTION
5
CHAINAAND (RESID1543THROUGH1552 )
6
X-RAY DIFFRACTION
6
CHAINAAND (RESID1553THROUGH1588 )
7
X-RAY DIFFRACTION
7
CHAINAAND (RESID1601THROUGH1604 )
8
X-RAY DIFFRACTION
8
CHAINBAND (RESID16THROUGH147 )
9
X-RAY DIFFRACTION
9
CHAINBAND (RESID148THROUGH285 )
+
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