Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97903 Å / Relative weight: 1
Reflection
Resolution: 2→50 Å / Num. all: 139620 / Num. obs: 138727 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / Redundancy: 3.4 % / Biso Wilson estimate: 27.02 Å2 / Rmerge(I) obs: 0.132 / Net I/σ(I): 13.13
Reflection shell
Resolution: 2→2.03 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.687 / Mean I/σ(I) obs: 2.16 / Num. unique all: 6951 / % possible all: 99.5
-
Processing
Software
Name
Version
Classification
SBC-Collect
datacollection
MOLREP
phasing
BUSTER
2.8.0
refinement
HKL-3000
datareduction
HKL-3000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: different crystal form of the same protein solved by SAD Resolution: 2→38.37 Å / Cor.coef. Fo:Fc: 0.9219 / Cor.coef. Fo:Fc free: 0.9099 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2317
1373
0.99 %
thin resolution shells
Rwork
0.2091
-
-
-
all
0.2093
138722
-
-
obs
0.2093
138722
-
-
Displacement parameters
Biso mean: 28.2 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.2197 Å2
0 Å2
2.6551 Å2
2-
-
3.3683 Å2
0 Å2
3-
-
-
-3.1486 Å2
Refine analyze
Luzzati coordinate error obs: 0.257 Å
Refinement step
Cycle: LAST / Resolution: 2→38.37 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
12382
0
53
691
13126
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.014
12650
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.15
17166
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
5901
SINUSOIDAL
2
X-RAY DIFFRACTION
t_trig_c_planes
295
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1897
HARMONIC
5
X-RAY DIFFRACTION
t_it
12650
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
1
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3.57
X-RAY DIFFRACTION
t_other_torsion
2.7
X-RAY DIFFRACTION
t_chiral_improper_torsion
1680
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_ideal_dist_contact
15517
SEMIHARMONIC
4
LS refinement shell
Resolution: 2→2.05 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2552
68
0.68 %
Rwork
0.2054
9908
-
all
0.2057
9976
-
obs
-
9976
-
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
0.5491
0.0032
0.6707
1.2153
-0.1923
1.102
0.0581
0.2056
-0.1173
0.0249
-0.0346
-0.2373
-0.0118
0.1884
-0.0235
-0.0837
0.0139
-0.031
-0.0522
-0.0169
0.0668
28.1627
-53.7604
54.1627
2
1.3493
0.0999
0.0124
0.8809
0.4258
0.6499
0.0996
-0.1196
-0.1866
0.1355
-0.0229
-0.019
0.1017
-0.0191
-0.0767
-0.0338
-0.0055
-0.0471
-0.0815
0.047
0.0752
15.1084
-58.2114
64.2234
3
3.109
0.5208
-0.3419
1.1951
-1.1961
-0.9843
-0.0754
-0.1926
-0.0541
0.1362
-0.0171
-0.2082
0.0339
0.1083
0.0924
-0.0121
-0.0024
-0.0965
-0.0939
0.0424
0.0127
26.379
-44.8623
74.7223
4
1.8778
0.645
0.2217
1.365
0.114
0.9933
0.0357
-0.3077
0.193
0.3254
-0.0728
-0.0451
-0.0567
-0.0921
0.0372
0.0128
0.0011
-0.036
-0.0325
-0.0322
0.0152
18.1467
-36.5712
77.3026
5
0.604
0.4379
0.2266
3.1004
-0.4851
2.1891
-0.0044
-0.1853
0.0033
0.2686
-0.1262
0.3515
0.0258
-0.3854
0.1306
-0.0765
-0.0346
0.0292
0.0083
-0.0068
-0.0109
7.4395
-44.2334
77.2114
6
1.1763
-0.6235
2.1601
1.5528
0.406
2.081
0.0558
0.1377
-0.0028
0.232
-0.0758
-0.2989
-0.043
0.2142
0.0199
-0.046
-0.0304
-0.0527
-0.0805
0.0213
0.0847
30.2361
-43.574
58.6889
7
1.1839
0.5359
1.0682
1.348
0.1591
0.8233
-0.0656
0.2653
0.0013
-0.2783
0.0163
0.0139
-0.1167
0.2802
0.0492
0.0836
-0.0182
-0.0659
-0.0304
0.0055
-0.1041
-43.9161
-39.4155
-10.8892
8
1.1375
0.6045
-0.3664
1.6732
-0.399
1.7758
-0.0454
0.0308
0.1191
-0.1796
-0.0474
0.1095
-0.2707
-0.1086
0.0928
0.0681
0.0552
-0.1138
-0.0825
-0.0402
-0.0357
-56.3172
-35.4582
3.6256
9
0.9302
0.4981
0.6332
1.1834
0.1854
0.8104
-0.0933
0.0109
0.1105
-0.0218
0.0065
0.1051
-0.0931
-0.0498
0.0868
0.0875
0.0275
-0.0917
-0.107
0.0122
-0.0733
-49.3547
-34.4837
5.4826
10
0.0922
0.3946
-0.0252
1.6992
0.0176
2.7278
0.0692
0.0224
-0.0845
-0.1437
-0.0609
0.1801
-0.0752
-0.4064
-0.0083
0.0122
0.0454
-0.1222
-0.0306
-0.0076
0.0212
-67.7568
-50.2827
-3.4569
11
0.6517
0.1164
0.5338
2.1128
0.3502
1.3422
0.0506
-0.1705
0.0061
0.0383
-0.0456
0.3004
0.0432
-0.2124
-0.0049
0.001
-0.0197
-0.053
-0.0652
-0.0044
-0.0423
-64.3746
-53.0387
7.026
12
1.697
0.6576
-1.9733
2.4718
0.5279
0.7933
-0.0119
-0.1285
0.0189
0.1449
0.0197
0.0153
-0.0242
-0.0775
-0.0078
0.0308
0.0296
-0.0189
0.0327
0.0025
-0.0737
-61.7656
-51.7807
16.9768
13
2.373
1.1965
1.2653
1.646
-0.3967
0.803
-0.002
0.251
-0.0587
-0.3511
-0.0286
0.2815
-0.0295
0.117
0.0305
0.091
0.0222
-0.071
-0.0735
-0.0447
-0.0425
-48.9942
-49.0473
-10.6273
14
0.9851
-0.1608
0.6174
1.3366
-0.4021
1.0089
0.1476
0.1922
-0.207
-0.3431
-0.0271
-0.2344
0.2404
0.2895
-0.1205
0.0754
0.0636
-0.0699
-0.078
-0.0589
-0.0142
-28.061
-65.5453
5.6427
15
0.4832
0.0988
-0.4409
1.0712
-0.0518
2.4051
0.0563
-0.1004
-0.074
-0.224
-0.0127
0.0939
0.2852
0.0898
-0.0436
0.0121
0.0212
-0.0933
-0.1219
0.0067
-0.0025
-38.4766
-64.3907
15.2421
16
0.7004
-0.1995
0.5421
0.6663
-0.3883
1.5326
0.0569
-0.0151
-0.1225
-0.0919
0.004
0.0345
0.1691
-0.028
-0.0609
0.0122
0.0137
-0.0711
-0.1195
-0.0153
0.0141
-38.0758
-63.497
19.1314
17
1.4334
-0.4573
0.4677
1.784
-0.792
2.9989
0.0968
-0.1937
0.0562
0.125
0.0731
-0.0868
-0.1045
0.0365
-0.1699
-0.0009
-0.0004
-0.0848
-0.0514
-0.0008
0.0012
-26.6929
-57.2455
35.7962
18
0.9071
1.1452
-0.7462
2.1056
1.8384
-0.9071
0.0163
-0.0388
-0.0762
0.0127
0.06
0.0222
0.0492
-0.025
-0.0763
0.0181
0.0266
-0.03
-0.0133
0.017
0.0248
-37.0371
-63.7449
31.4782
19
1.8777
0.3517
-0.2919
2.315
-0.1502
0.9429
0.0906
-0.0364
0.1212
-0.0044
-0.0598
0.0999
-0.0369
-0.2805
-0.0308
-0.0282
0.0037
-0.0549
-0.0085
0.0264
-0.0085
-42.3432
-60.1938
34.034
20
3.0834
0.8353
-0.9256
2.1269
0.559
1.2155
0.0069
0.0356
0.142
0.0622
-0.0578
0.1077
-0.2111
-0.0597
0.0509
0.0134
0.0384
-0.058
-0.0492
0.0383
-0.0403
-41.5969
-52.1782
34.7128
21
-0.5781
1.2165
1.0728
0.8805
-0.8798
1.9794
0.1898
-0.0141
-0.1592
-0.0309
-0.0446
-0.1977
0.0683
0.0943
-0.1452
0.0233
0.0574
-0.0732
-0.0275
-0.0176
0.0353
-21.6831
-63.0692
14.2828
22
0.9004
-0.7197
0.2676
1.1938
0.1174
1.0966
-0.1462
0.2787
0.0013
-0.0985
0.0128
-0.2513
-0.2115
0.3537
0.1335
0.0071
-0.0668
-0.0457
-0.0105
0.0488
-0.0287
-18.5391
-32.5853
11.0363
23
3.0115
-1.3187
1.2437
0.9706
-0.1707
1.1499
-0.1646
-0.3517
0.1108
0.1899
0.1516
-0.3064
-0.1403
-0.2677
0.013
0.0561
0.0357
-0.0708
-0.069
0.027
-0.0777
-30.4315
-31.7748
28.701
24
0.2349
-0.7277
0.6836
0.9738
0.0253
1.8588
-0.0598
0.0247
-0.0977
0.0015
0.0452
0.0028
-0.2105
-0.0576
0.0146
0.0037
-0.01
-0.0382
-0.0784
0.0086
-0.0161
-28.6135
-40.8599
22.8535
25
0.2443
0.7449
-0.6691
0.0025
0.7076
2.3597
-0.069
0.0748
0.0793
0.0071
0.0658
-0.1396
-0.1222
0.1172
0.0033
0.1342
-0.0201
-0.1312
-0.0727
0.0016
-0.0436
-31.7665
-16.4332
22.725
26
1.9638
-0.2428
-0.8028
2.4969
-0.0761
2.6916
-0.0968
0.0053
0.1404
0.1865
0.1252
0.0922
-0.3875
-0.2755
-0.0284
0.1104
0.0765
-0.1194
-0.0873
0.0344
-0.0867
-45.149
-14.7582
18.6028
27
0.4907
-0.4509
-0.1695
0.7311
0.2535
2.7687
-0.0889
-0.214
-0.0476
0.1789
0.0825
0.1393
-0.2079
-0.3515
0.0064
0.0802
0.085
-0.0432
-0.0296
0.0312
-0.1009
-45.3146
-25.6828
27.9206
28
1.8803
-1.0023
0.0438
1.3385
0.3254
0.4519
-0.0613
0.0943
0.213
0.0309
0.0095
-0.1586
-0.2691
0.2224
0.0519
0.1028
-0.0613
-0.103
-0.0637
0.0572
-0.0582
-25.2289
-24.1197
8.7634
29
1.0944
-0.228
0.1297
1.4443
-0.5134
0.2534
0.1279
0.3495
-0.2312
-0.256
-0.048
-0.0271
-0.0004
0.1129
-0.0799
-0.0134
0.0353
-0.0282
-0.0017
-0.0569
-0.0044
4.6228
-59.6862
31.9289
30
1.1702
0.1625
0.1671
0.8362
0.4846
-0.0527
0.0227
0.019
-0.0975
-0.1174
0.0899
0.1431
-0.0473
-0.1285
-0.1126
-0.0534
0.0261
-0.0578
-0.0379
-0.0063
0.0578
-13.4199
-62.0105
45.8749
31
1.5454
0.619
-0.3528
1.1656
-0.8164
0.5486
0.0245
0.1146
-0.0547
-0.0614
0.0149
0.0115
-0.0477
-0.0154
-0.0394
-0.0135
0.0106
-0.0472
-0.045
-0.0139
-0.0046
-4.8193
-51.7314
42.2381
32
1.4266
-0.5454
-0.1146
0.0156
0.8087
0.283
0.125
0.1319
-0.273
-0.09
0.0048
0.1017
0.0029
0.1339
-0.1298
-0.064
0.0067
-0.0762
-0.0821
-0.0296
0.1494
-4.8025
-76.2667
45.5721
33
2.8672
-0.4949
-0.4963
2.4244
0.8182
2.2122
0.0451
-0.1778
-0.5056
0.2207
0.072
0.1248
0.1283
0.0144
-0.1171
-0.0704
0.0285
-0.0899
-0.1095
0.0554
0.0928
0.9122
-78.1804
58.2591
34
1.9468
-0.2036
0.1448
1.5233
-0.2642
1.233
-0.0694
-0.3584
-0.229
0.2824
0.1046
0.0432
-0.1174
-0.1151
-0.0352
-0.0701
0.0309
-0.0195
-0.037
0.0371
0.0337
-8.3626
-67.3727
59.7052
35
0.5262
0.0982
0.2686
1.6534
-1.3203
0.2225
0.1361
0.2653
-0.3294
-0.2743
0.0093
0.0728
0.0421
0.1713
-0.1454
-0.0267
0.046
-0.0682
-0.0534
-0.068
0.0937
8.0796
-68.4781
37.3793
36
1.4642
-3.7185
0.9175
1.8418
1.0734
0.5901
0.0022
0.1297
0.0538
-0.1529
-0.1857
-0.0787
-0.1675
0.2044
0.1835
0.0229
-0.0496
-0.0493
-0.1
0.079
0.0641
9.1887
-19.445
38.3154
37
2.1187
-0.5161
0.3211
0.486
-0.1639
2.7062
-0.2075
0.2618
0.3417
-0.2881
-0.0339
-0.2076
-0.23
0.2363
0.2414
-0.0406
-0.0578
-0.0465
-0.0962
0.0569
0.1116
11.3564
-22.9011
44.4601
38
1.7386
-0.4635
1.2691
1.4075
1.7958
0.811
0.1024
0.1768
-0.0861
-0.1828
-0.0037
-0.2314
-0.0468
0.2011
-0.0987
-0.0328
-0.0015
0.0054
-0.0333
0.0157
0.0459
13.2971
-36.839
36.9369
39
0.8923
0.5578
-0.6374
0.5466
-0.4453
0.0151
-0.0035
-0.0794
0.2436
0.0727
-0.0098
-0.1533
-0.048
0.0186
0.0133
-0.0159
0.0008
-0.0643
-0.0445
-0.0139
0.0408
0.4156
-27.114
56.0629
40
1.7146
-0.0051
-0.4098
0.0713
0.1519
0.8992
0.0459
-0.1587
0.2212
0.0497
-0.0146
-0.1392
-0.0072
0.0667
-0.0312
-0.0073
-0.0096
-0.0348
-0.0769
0.0135
0.0493
7.2559
-32.5402
56.2144
41
1.8772
1.123
-0.1357
0.6057
-0.0586
1.2449
0.0595
0.1384
0.2219
0.0268
0.0088
-0.0071
-0.1812
-0.0644
-0.0682
0.0232
0.029
-0.032
-0.0867
0.0324
0.0205
-14.7576
-23.3884
44.6828
42
3.1749
-0.8268
-0.4315
0.9257
-0.5462
0.7856
-0.0551
0.1567
-0.0759
-0.0625
0.015
0.059
0.0094
-0.1056
0.0401
0.0041
0.0024
-0.0591
-0.0192
-0.022
-0.0005
-18.7846
-35.3828
42.8095
43
-0.6795
1.9071
0.6522
1.1582
-0.3348
0.7675
0.0097
0.0149
-0.0148
0.0512
-0.0378
-0.0522
-0.0618
-0.0114
0.0281
0.0065
-0.0033
-0.0187
-0.0163
-0.0162
0.0215
-13.1805
-28.9995
52.619
44
2.105
-1.1811
-0.7816
1.2333
0.0901
1.647
0.0437
-0.1976
0.0134
0.0677
-0.0794
-0.0279
0.0627
-0.0957
0.0357
-0.0352
-0.0049
-0.0246
0.0094
-0.0059
-0.0032
-14.9595
-32.6224
58.1332
45
1.0681
-0.0077
-0.4294
2.4555
0.0127
1.162
0.0283
-0.048
-0.2191
0.1456
-0.133
0.0053
0.0232
-0.0789
0.1047
0.0023
0.0013
-0.0371
-0.0411
0.0198
-0.014
-15.8847
-40.648
57.4438
46
1.5577
0.1127
-0.3128
0.4583
-0.115
-0.1851
-0.0262
0.1454
0.2208
-0.277
-0.032
0.0837
-0.0734
-0.1163
0.0582
0.0314
0.0116
-0.0357
-0.028
0.0327
0.0306
1.6731
-29.2043
35.1678
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
{A|0 - A|73}
A
0 - 73
2
X-RAY DIFFRACTION
2
{A|74 - A|133}
A
74 - 133
3
X-RAY DIFFRACTION
3
{A|134 - A|152}
A
134 - 152
4
X-RAY DIFFRACTION
4
{A|153 - A|205}
A
153 - 205
5
X-RAY DIFFRACTION
5
{A|206 - A|246}
A
206 - 246
6
X-RAY DIFFRACTION
6
{A|247 - A|275}
A
247 - 275
7
X-RAY DIFFRACTION
7
{B|0 - B|62}
B
0 - 62
8
X-RAY DIFFRACTION
8
{B|63 - B|87}
B
63 - 87
9
X-RAY DIFFRACTION
9
{B|88 - B|133}
B
88 - 133
10
X-RAY DIFFRACTION
10
{B|134 - B|158}
B
134 - 158
11
X-RAY DIFFRACTION
11
{B|159 - B|227}
B
159 - 227
12
X-RAY DIFFRACTION
12
{B|228 - B|246}
B
228 - 246
13
X-RAY DIFFRACTION
13
{B|247 - B|275}
B
247 - 275
14
X-RAY DIFFRACTION
14
{C|1 - C|54}
C
1 - 54
15
X-RAY DIFFRACTION
15
{C|55 - C|88}
C
55 - 88
16
X-RAY DIFFRACTION
16
{C|89 - C|158}
C
89 - 158
17
X-RAY DIFFRACTION
17
{C|159 - C|190}
C
159 - 190
18
X-RAY DIFFRACTION
18
{C|191 - C|205}
C
191 - 205
19
X-RAY DIFFRACTION
19
{C|206 - C|227}
C
206 - 227
20
X-RAY DIFFRACTION
20
{C|228 - C|246}
C
228 - 246
21
X-RAY DIFFRACTION
21
{C|247 - C|275}
C
247 - 275
22
X-RAY DIFFRACTION
22
{D|1 - D|62}
D
1 - 62
23
X-RAY DIFFRACTION
23
{D|63 - D|91}
D
63 - 91
24
X-RAY DIFFRACTION
24
{D|92 - D|133}
D
92 - 133
25
X-RAY DIFFRACTION
25
{D|134 - D|153}
D
134 - 153
26
X-RAY DIFFRACTION
26
{D|154 - D|190}
D
154 - 190
27
X-RAY DIFFRACTION
27
{D|191 - D|246}
D
191 - 246
28
X-RAY DIFFRACTION
28
{D|247 - D|275}
D
247 - 275
29
X-RAY DIFFRACTION
29
{E|1 - E|67}
E
1 - 67
30
X-RAY DIFFRACTION
30
{E|68 - E|91}
E
68 - 91
31
X-RAY DIFFRACTION
31
{E|92 - E|133}
E
92 - 133
32
X-RAY DIFFRACTION
32
{E|134 - E|153}
E
134 - 153
33
X-RAY DIFFRACTION
33
{E|154 - E|190}
E
154 - 190
34
X-RAY DIFFRACTION
34
{E|191 - E|246}
E
191 - 246
35
X-RAY DIFFRACTION
35
{E|247 - E|275}
E
247 - 275
36
X-RAY DIFFRACTION
36
{F|1 - F|17}
F
1 - 17
37
X-RAY DIFFRACTION
37
{F|18 - F|36}
F
18 - 36
38
X-RAY DIFFRACTION
38
{F|37 - F|62}
F
37 - 62
39
X-RAY DIFFRACTION
39
{F|63 - F|88}
F
63 - 88
40
X-RAY DIFFRACTION
40
{F|89 - F|133}
F
89 - 133
41
X-RAY DIFFRACTION
41
{F|134 - F|158}
F
134 - 158
42
X-RAY DIFFRACTION
42
{F|159 - F|190}
F
159 - 190
43
X-RAY DIFFRACTION
43
{F|191 - F|205}
F
191 - 205
44
X-RAY DIFFRACTION
44
{F|206 - F|227}
F
206 - 227
45
X-RAY DIFFRACTION
45
{F|228 - F|246}
F
228 - 246
46
X-RAY DIFFRACTION
46
{F|247 - F|275}
F
247 - 275
+
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