A: Protein S100-A8 C: Protein S100-A9 K: Protein S100-A8 L: Protein S100-A9 S: Protein S100-A8 T: Protein S100-A9 U: Protein S100-A8 V: Protein S100-A9 hetero molecules
Resolution: 1.6→47.64 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.955 / SU B: 3.492 / SU ML: 0.059 / Cross valid method: THROUGHOUT / ESU R: 0.083 / ESU R Free: 0.082 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20182
6217
5 %
RANDOM
Rwork
0.17671
-
-
-
obs
0.17796
117923
98.36 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 24.05 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.05 Å2
0 Å2
-0 Å2
2-
-
-1.36 Å2
0 Å2
3-
-
-
1.31 Å2
Refinement step
Cycle: LAST / Resolution: 1.6→47.64 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6450
0
70
488
7008
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.02
6944
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
4765
X-RAY DIFFRACTION
r_angle_refined_deg
1.684
1.952
9361
X-RAY DIFFRACTION
r_angle_other_deg
1.047
3
11729
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.507
5
851
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.073
25.496
353
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.878
15
1357
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.634
15
22
X-RAY DIFFRACTION
r_chiral_restr
0.122
0.2
999
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
7723
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1340
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
13.516
5
4
X-RAY DIFFRACTION
r_sphericity_bonded
17.696
5
48
LS refinement shell
Resolution: 1.6→1.64 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.303
401
-
Rwork
0.289
7071
-
obs
-
-
84.75 %
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
0.4532
0.0511
-0.1317
1.298
-0.0774
1.6629
-0.0025
-0.059
0.0991
0.2628
0.1117
-0.1401
-0.013
0.1709
-0.1091
0.1215
0.0283
-0.0566
0.1302
-0.0433
0.0648
-0.254
37.226
1.729
2
2.4713
-0.7907
-0.0609
7.9551
-2.6635
3.4002
-0.0175
-0.0626
0.0995
0.3098
0.1201
0.406
-0.0836
-0.1627
-0.1026
0.0978
0.0389
0.0217
0.1051
-0.0237
0.0538
-15.593
35.09
4.697
3
0.7065
-0.7969
0.4449
2.1994
-0.8192
1.1488
-0.0209
-0.0023
0.0548
0.1775
0.0731
0.0724
0.0845
0.1064
-0.0522
0.1099
0.0312
-0.0199
0.0971
-0.0209
0.0358
-8.531
30.458
-2.605
4
9.8829
-9.9881
5.3263
19.0769
-4.0311
21.1916
-0.2674
-0.5204
-0.4965
0.9262
0.8893
1.7012
-0.4319
-1.0582
-0.6219
0.0788
0.0509
0.1088
0.0883
0.0921
0.2197
-20.424
48.527
-8.203
5
6.3437
-1.8994
0.3599
11.5392
-2.6038
14.7093
-0.1362
-0.1812
0.4299
0.7128
0.1586
0.0983
-0.9052
-0.052
-0.0224
0.1391
0.0101
-0.0126
0.0498
-0.0447
0.067
-5.7
47.866
0.601
6
1.0299
-0.1098
0.4818
1.7482
0.0329
1.7327
-0.001
0.0509
0.059
-0.2198
0.0632
0.0494
-0.1117
0.0875
-0.0622
0.1025
-0.0228
-0.0026
0.0537
-0.0045
0.0809
-6.591
47.257
-19.844
7
8.9419
1.9377
-1.7352
3.3604
0.6903
1.7613
-0.0121
0.2249
-0.1211
-0.4286
0.1201
-0.0845
0.0229
0.1724
-0.108
0.1478
-0.0013
-0.008
0.1048
-0.0153
0.0281
-3.491
35.894
-26.734
8
3.0283
-1.07
1.5731
2.1135
-0.4545
1.3516
0.0017
0.051
0.0665
-0.0573
0.0614
-0.1915
-0.0002
0.2489
-0.0632
0.0564
0.0109
-0.0119
0.1267
-0.0359
0.0538
1.219
34.62
-12.146
9
2.3156
-1.383
1.216
1.6558
-0.7803
0.7613
0.0553
0.1115
-0.115
-0.1633
0.0174
0.0518
0.0987
0.1339
-0.0727
0.1223
0.0141
-0.0337
0.1047
-0.0075
0.0449
-9.282
17.272
-21.17
10
1.7629
0.1758
-0.0746
3.9847
-1.9584
3.7488
0.0272
-0.094
-0.1981
0.0589
0.1083
0.2522
0.116
-0.1969
-0.1355
0.0923
-0.0194
-0.0549
0.0599
0.0428
0.1017
-21.208
14.228
-13.87
11
4.1034
3.5571
-0.4593
6.6689
-1.1325
1.6076
0.0842
-0.1847
-0.0805
0.341
-0.027
0.4667
0.1267
-0.1668
-0.0572
0.1108
-0.0039
-0.0065
0.0572
0.0102
0.1242
-20.514
23.933
-8.992
12
1.203
-1.9511
0.6751
5.3039
-2.6973
1.7867
-0.0968
-0.0983
-0.1772
0.2224
0.1486
0.3534
-0.0288
-0.0016
-0.0518
0.1447
0.0336
-0.0074
0.091
0.0116
0.1044
-11.726
16.492
-7.155
13
2.6245
-1.0626
1.9168
2.6604
-0.885
2.2554
0.0278
-0.0813
-0.132
0.134
0.1025
0.1158
0.1541
-0.0273
-0.1303
0.1273
0.0488
-0.0063
0.0896
-0.0039
0.0524
-1.306
5.729
-4.168
14
1.5945
-0.2555
-0.267
1.6323
0.2159
1.1443
-0.1072
0.0084
0.1176
0.1438
0.0958
-0.2465
0.0388
0.1571
0.0114
0.1028
0.05
-0.0675
0.1005
-0.0163
0.0665
7.721
15.145
-4.331
15
1.3837
-0.1185
-0.3424
3.1541
-1.9243
4.6666
0.011
0.268
0.1945
-0.1864
0.021
-0.2372
-0.1486
0.1312
-0.032
0.0821
0.0102
-0.0028
0.13
0.0298
0.0681
-0.303
23.313
-20.983
16
10.3054
-3.9009
0.1926
6.3768
-2.3526
6.2579
0.1943
1.7354
0.0472
-0.3332
-0.4781
-0.3015
0.1217
0.6852
0.2838
0.1229
0.0253
0.004
0.403
0.0186
0.0223
0.942
18.858
-26.571
17
20.3496
-9.4319
-7.9884
8.8126
10.2079
21.8806
0.5483
0.3957
0.8886
-0.5631
-0.2041
-0.6269
-0.9033
0.8547
-0.3442
0.1203
-0.0025
-0.0018
0.1274
0.0523
0.0933
-37.592
48.203
-46.609
18
1.3748
-1.4511
1.0856
2.5104
-1.3935
1.2676
-0.0191
0.0249
0.0387
0.048
0.0232
-0.0609
-0.0309
0.0088
-0.004
0.095
0.0068
-0.0366
0.0872
-0.0023
0.057
-30.505
34.854
-34.149
19
1.8959
-2.1162
-0.0574
5.3851
-0.4868
0.7937
-0.2052
-0.136
0.0669
0.6046
0.1229
-0.1099
-0.1456
-0.0466
0.0823
0.1785
0.0436
-0.053
0.1071
-0.0286
0.0245
-34.783
38.71
-20.528
20
1.8007
-1.8409
0.1554
3.7783
-0.4997
0.6161
-0.0941
-0.109
-0.178
0.3896
0.1177
0.2483
-0.0847
-0.0294
-0.0236
0.127
0.0115
-0.001
0.0754
0.0193
0.0947
-41.628
33.541
-26.033
21
12.9756
-0.767
4.9665
3.8732
-1.6531
8.0699
-0.3296
-0.2361
0.8354
0.4947
0.1353
-0.5702
-0.6269
0.0988
0.1944
0.1414
0.0117
-0.0664
0.045
-0.0393
0.1425
-35.341
48.116
-28.624
22
1.9235
-0.7016
0.0095
1.4872
-0.2589
0.2081
0.0239
0.0739
-0.0016
-0.0341
0.0087
0.2831
0.0208
-0.0146
-0.0326
0.0925
0.0091
-0.0425
0.0571
0.0062
0.1288
-51.686
47.678
-41.018
23
2.7047
0.4748
-1.4322
2.4277
-1.3213
4.5349
0.1228
0.1925
-0.1961
-0.3572
-0.0044
0.4698
0.1266
0.0764
-0.1184
0.1155
0.0316
-0.1452
0.053
-0.039
0.1846
-55.219
36.722
-48.266
24
4.3448
-1.2979
-1.006
1.9176
0.168
0.2626
0.0491
0.2452
-0.1897
-0.1735
-0.0693
0.2255
0.011
-0.0069
0.0202
0.1356
0.0251
-0.0526
0.1557
-0.0227
0.0767
-40.999
34.916
-42.063
25
1.7391
-0.8608
-0.1876
2.2831
0.324
0.7159
-0.0441
0.0862
-0.3576
-0.0317
-0.0403
0.6175
0.0405
-0.0797
0.0844
0.0354
-0.0075
-0.0362
0.0286
-0.0061
0.2988
-56.29
17.454
-36.815
26
3.0467
-4.3891
0.0075
15.1348
0.1554
1.5564
-0.2537
-0.2654
-0.461
1.1811
0.1426
0.3771
0.1414
-0.0256
0.1111
0.1919
0.0224
0.1185
0.0815
0.1074
0.2413
-53.534
18.31
-21.179
27
1.082
-1.0376
-0.147
3.0007
0.0477
0.5317
-0.0192
-0.067
-0.2376
0.1537
0.0197
0.4551
-0.0056
0.0412
-0.0005
0.0498
0.0035
-0.0027
0.0314
0.0379
0.1851
-49.53
23.848
-30.249
28
60.1835
-2.4624
-7.2573
10.9357
-2.7372
32.0591
-1.3331
-2.8954
-2.0261
1.0702
0.7494
0.1588
1.3908
0.5536
0.5837
0.2855
0.1324
0.0314
0.2482
0.2769
0.5068
-39.544
6.181
-23.794
29
2.9876
-0.0054
0.1151
2.2606
0.2694
0.0801
-0.0103
-0.0166
-0.3829
0.0956
0.0793
-0.0029
0.0628
0.0053
-0.069
0.0812
0.0084
-0.037
0.0207
-0.0048
0.2119
-37.325
6.208
-36.521
30
0.9969
0.4335
0.4899
2.7343
-0.2947
1.2197
0.0683
0.227
-0.2468
-0.2329
0.0527
-0.1966
0.0301
0.146
-0.121
0.0634
0.0345
-0.024
0.0774
-0.0462
0.1437
-31.591
15.849
-41.719
31
3.1531
-1.5362
1.5317
2.7208
-1.5448
2.0111
0.0037
0.2849
0.0316
-0.3605
-0.1393
0.2586
0.0247
0.0771
0.1356
0.1036
0.0285
-0.123
0.0715
-0.0423
0.1815
-49.804
24.568
-46.817
32
21.0156
-7.343
1.2663
8.6517
-0.7275
5.1459
0.4022
1.3776
-0.3676
-0.7325
-0.6337
0.2601
0.2999
-0.0707
0.2315
0.1808
0.0431
-0.1166
0.1632
-0.0702
0.1478
-51.468
19.803
-52.104
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 43
2
X-RAY DIFFRACTION
2
A
44 - 56
3
X-RAY DIFFRACTION
3
A
57 - 83
4
X-RAY DIFFRACTION
4
A
84 - 89
5
X-RAY DIFFRACTION
5
C
4 - 10
6
X-RAY DIFFRACTION
6
C
11 - 49
7
X-RAY DIFFRACTION
7
C
50 - 70
8
X-RAY DIFFRACTION
8
C
71 - 111
9
X-RAY DIFFRACTION
9
K
1 - 31
10
X-RAY DIFFRACTION
10
K
32 - 46
11
X-RAY DIFFRACTION
11
K
47 - 62
12
X-RAY DIFFRACTION
12
K
63 - 89
13
X-RAY DIFFRACTION
13
L
4 - 37
14
X-RAY DIFFRACTION
14
L
38 - 82
15
X-RAY DIFFRACTION
15
L
83 - 102
16
X-RAY DIFFRACTION
16
L
103 - 112
17
X-RAY DIFFRACTION
17
S
1 - 4
18
X-RAY DIFFRACTION
18
S
5 - 31
19
X-RAY DIFFRACTION
19
S
32 - 50
20
X-RAY DIFFRACTION
20
S
51 - 89
21
X-RAY DIFFRACTION
21
T
4 - 10
22
X-RAY DIFFRACTION
22
T
11 - 49
23
X-RAY DIFFRACTION
23
T
50 - 70
24
X-RAY DIFFRACTION
24
T
71 - 112
25
X-RAY DIFFRACTION
25
U
1 - 43
26
X-RAY DIFFRACTION
26
U
44 - 56
27
X-RAY DIFFRACTION
27
U
57 - 82
28
X-RAY DIFFRACTION
28
U
83 - 87
29
X-RAY DIFFRACTION
29
V
4 - 41
30
X-RAY DIFFRACTION
30
V
42 - 82
31
X-RAY DIFFRACTION
31
V
83 - 103
32
X-RAY DIFFRACTION
32
V
104 - 112
+
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