Resolution: 1.95→50 Å / Num. obs: 55351 / % possible obs: 98.9 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.105 / Χ2: 1.939 / Net I/σ(I): 7.6
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.95-2.02
3.1
0.481
5452
1.016
98.1
2.02-2.1
3.1
0.377
5478
1.021
98.2
2.1-2.2
3.1
0.288
5469
1.054
98.2
2.2-2.31
3.1
0.22
5538
1.136
98.6
2.31-2.46
3.1
0.185
5523
1.265
99.1
2.46-2.65
3.1
0.149
5554
1.477
99.1
2.65-2.91
3.1
0.119
5579
1.81
99.9
2.91-3.33
3.1
0.097
5560
2.456
99.7
3.33-4.2
3.1
0.081
5608
3.101
99.8
4.2-50
3.1
0.084
5590
5.022
98.7
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
refinement
PDB_EXTRACT
3.004
dataextraction
SBC-Collect
datacollection
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
MLPHARE
phasing
DM
phasing
ARP/wARP
modelbuilding
Coot
modelbuilding
Refinement
Resolution: 1.95→40.99 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.938 / SU B: 11.36 / SU ML: 0.143 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.2 / ESU R Free: 0.168 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.237
2813
5.1 %
RANDOM
Rwork
0.198
-
-
-
obs
0.2
55308
98.85 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 37.989 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.01 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0.01 Å2
Refinement step
Cycle: LAST / Resolution: 1.95→40.99 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6402
0
2
268
6672
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
6561
X-RAY DIFFRACTION
r_angle_refined_deg
1.274
1.952
8908
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.879
5
821
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.208
24.7
317
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.288
15
1052
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.524
15
30
X-RAY DIFFRACTION
r_chiral_restr
0.089
0.2
959
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
5110
X-RAY DIFFRACTION
r_mcbond_it
0.45
1.5
4078
X-RAY DIFFRACTION
r_mcangle_it
0.761
2
6556
X-RAY DIFFRACTION
r_scbond_it
1.639
3
2483
X-RAY DIFFRACTION
r_scangle_it
2.235
4.5
2349
LS refinement shell
Resolution: 1.949→1.999 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.317
179
-
Rwork
0.27
3799
-
all
-
3978
-
obs
-
-
96.88 %
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
22.3986
12.0834
-6.1744
13.8955
-1.8186
2.2279
-0.5455
1.6895
-0.3508
-0.7573
0.847
-0.873
-0.3674
-0.4329
-0.3015
1.0053
-0.1255
0.0106
0.4697
0.0015
0.5735
-5.7803
52.2751
-31.9598
2
6.033
-3.7602
0.7945
8.3513
-3.5126
2.156
0.037
0.5513
0.3182
-1.1048
0.1599
-0.1437
0.2664
0.0973
-0.197
0.4863
-0.1541
0.0932
0.3164
0.0076
0.3222
4.7351
61.9824
-22.8999
3
1.648
0.5268
0.7888
5.169
-0.2162
2.9289
0.0784
0.2008
-0.0667
0.0561
0.0329
-1.0118
-0.0886
0.5428
-0.1113
0.2435
-0.0098
-0.0569
0.2512
-0.0708
0.4225
12.4717
50.9445
-10.772
4
5.9891
-2.1946
1.4086
3.6413
1.6788
2.0652
0.1857
-0.4481
0.4944
0.8493
-0.2812
-0.0984
0.633
-0.4064
0.0955
1.0563
-0.1764
0.0853
0.472
0.1137
0.3514
-5.7542
42.4166
5.9492
5
17.7187
-0.3301
9.0676
3.2971
0.0692
4.6908
0.224
-0.9196
-0.4055
0.7208
0.139
-0.2769
0.1537
-0.5234
-0.363
0.561
-0.0213
0.0021
0.2714
0.1369
0.4233
0.83
51.7534
2.2815
6
3.2371
1.3115
-0.7516
3.8859
-0.9564
5.0217
0.0851
0.1511
-0.3058
0.0586
0.2372
-0.148
0.1019
-0.0291
-0.3223
0.0894
-0.0154
-0.054
0.1743
-0.0312
0.2877
0.932
43.6977
-15.1269
7
5.887
-0.2402
0.7119
5.5293
0.6611
1.8087
0.1551
0.5642
-0.3258
-0.6727
0.1152
-0.6855
0.3171
0.1277
-0.2703
0.2576
-0.0497
0.0605
0.2666
-0.0736
0.3716
7.6458
41.5725
-22.3351
8
0.0635
-0.0266
0.4246
2.3416
0.6147
3.1952
0.0931
0.0448
0.0125
0.0481
0.228
-1.3092
0.6409
0.2573
-0.3211
0.3045
0.0678
-0.1342
0.3133
-0.1257
0.833
13.266
34.6762
-13.5111
9
1.1969
1.0718
-2.5697
8.4206
-5.4392
7.4865
-0.0519
-0.2345
-0.0722
-0.1925
0.0221
-1.0015
0.8419
0.4063
0.0298
0.6811
0.0519
-0.4262
0.2451
-0.0393
0.7803
12.2669
26.2612
-6.6513
10
2.7448
1.1199
0.0593
2.2384
0.009
2.6553
0.2413
0.1468
-0.2544
0.5432
0.0299
-0.5427
0.5125
0.3154
-0.2712
0.5028
0.0066
-0.2527
0.2352
0.0038
0.4677
8.9825
31.3594
-1.9201
11
8.7209
-0.7413
4.4685
8.2252
-0.1789
4.1917
0.3045
-0.2647
-0.3974
0.8948
-0.081
0.1398
0.5643
-0.3099
-0.2235
0.9216
-0.2066
0.0552
0.3465
0.0896
0.4487
-9.0174
27.1867
6.5004
12
7.8632
2.6502
1.3403
1.1368
1.0976
2.9484
0.3457
-0.2638
0.2132
0.534
-0.1139
-0.031
0.6888
0.0271
-0.2318
0.9551
-0.1067
-0.25
0.236
0.0714
0.3845
3.9163
34.9176
6.9829
13
8.1303
0.716
3.4268
4.1043
0.4329
4.4907
0.5446
-0.0501
-0.2346
0.537
-0.1407
0.0311
0.5569
-0.2786
-0.4039
0.2913
-0.0336
0.0028
0.1744
0.0329
0.2482
-1.5961
43.0627
-5.995
14
0.4903
0.5876
-0.8797
1.7702
-0.853
1.6234
0.2251
-0.1032
0.0125
0.992
-0.0824
-0.4452
-0.2876
0.1682
-0.1426
0.6436
-0.0674
-0.2055
0.242
-0.0363
0.4034
5.8667
52.0558
-2.4148
15
3.1271
2.0548
1.5519
4.1632
0.4659
2.148
0.0069
0.126
-0.1103
0.064
0.1074
0.0097
-0.0954
-0.1171
-0.1143
0.2206
-0.0111
0.015
0.273
0.0249
0.2529
0.9262
55.7132
-13.5126
16
5.2824
-1.1048
1.0862
6.6781
-2.8174
1.2656
0.0503
0.1807
0.1716
0.3753
0.4141
1.2793
-0.1582
-0.1539
-0.4644
0.2317
0.0713
-0.0194
0.3493
0.101
0.5314
-12.41
56.2932
-17.8479
17
7.2053
2.5327
3.2945
3.8384
2.9146
2.5615
0.142
-0.8353
0.409
-0.408
-1.3003
2.018
-0.1777
-0.9942
1.1584
0.5466
0.206
-0.1797
1.0216
-0.1922
1.5132
-16.7312
56.3049
-17.3586
18
2.0611
1.2243
1.822
22.1454
-27.6052
46.4528
-0.2426
-0.8391
0.6878
-0.4378
0.6785
2.3342
-0.5985
-1.8713
-0.4359
0.4334
0.2747
0.0013
0.6389
0.1059
1.0288
-17.1255
59.3141
-11.8732
19
4.7239
0.8976
-2.4811
4.9831
3.2637
4.2353
-0.2095
0.5119
0.5687
-0.8989
0.3177
0.3915
-0.5944
-0.1938
-0.1082
0.4644
0.0096
-0.0811
0.3597
0.114
0.2616
-4.8397
58.0382
-23.8182
20
3.8585
-1.9088
-3.1888
7.714
-1.2002
4.6616
-0.1497
0.3408
0.0309
-1.066
0.2464
-0.224
0.416
0.1981
-0.0967
0.4657
-0.1658
0.1183
0.5405
-0.1018
0.347
8.516
48.733
-28.2724
21
1.3173
-2.4376
-2.6529
4.5946
5.1127
5.8694
0.2115
-0.1119
0.4812
-0.1836
0.4202
-0.7859
0.0481
0.5801
-0.6317
0.4657
0.1345
0.1616
0.6196
0.1075
0.6531
10.2625
-3.8075
-3.7333
22
1.7965
0.1639
-0.2861
3.3022
-0.6149
4.4625
-0.1735
0.0526
-0.4096
-0.3685
-0.1521
-0.401
0.5679
0.729
0.3256
0.2799
0.168
0.0915
0.4141
0.0713
0.2733
6.6543
-11.0782
-18.9136
23
4.8563
-1.8156
5.6274
2.0771
-1.5307
9.6714
-0.0738
0.3306
0.0793
-0.3128
-0.0055
-0.2183
0.1761
0.6445
0.0794
0.2597
0.0786
0.1231
0.2551
0.0023
0.2175
1.478
-8.0553
-28.5442
24
1.95
-0.7414
-1.0613
1.4255
0.2865
4.1631
-0.0991
0.0566
-0.0503
0.0388
-0.0795
0.217
-0.1259
-0.2578
0.1786
0.0968
-0.0117
-0.014
0.1958
0.0013
0.1779
-16.2945
8.4202
-23.8
25
12.169
-5.455
17.4018
2.5095
-8.5081
33.6497
-0.1003
-0.5027
-0.0195
0.1231
0.2518
0.0794
-1.0642
-0.784
-0.1515
0.1312
-0.0884
0.0071
0.2801
-0.0038
0.5002
-19.7354
0.7975
-25.4447
26
8.4116
4.7178
-1.9125
5.8206
-2.6218
3.0277
-0.2432
0.0139
-0.1471
-0.1323
0.0663
0.0715
-0.0179
0.1294
0.177
0.0157
0.0079
0.0207
0.2243
0.019
0.1644
-9.0765
5.3558
-13.063
27
2.6569
-2.0211
-0.3808
4.1114
2.2378
4.9723
-0.0372
-0.0204
0.1566
0.0946
-0.1174
-0.2468
-0.2134
0.5506
0.1547
0.0702
-0.0586
0.0197
0.2846
0.0436
0.1777
1.8135
7.3817
-15.5953
28
1.7373
0.6138
0.5155
0.951
1.6093
6.8936
-0.2019
0.0607
0.0468
-0.1455
0.1241
-0.3008
-0.4826
0.8621
0.0778
0.0836
-0.0722
0.0166
0.4211
0.053
0.2983
8.6221
8.9189
-21.3148
29
3.097
-2.8791
-1.6367
6.3032
3.5747
6.0875
0.0402
0.0383
0.2974
-0.0933
0.0558
-0.6797
-0.2153
0.5428
-0.096
0.1088
-0.093
0.0369
0.3117
0.0575
0.1656
1.265
12.823
-31.7523
30
0.5391
-0.4506
1.3365
1.1314
-0.8462
3.5133
-0.0977
0.0682
0.1006
-0.0693
-0.0854
0.0322
-0.3601
0.3028
0.1831
0.2406
-0.1275
0.01
0.3545
0.0081
0.2904
3.6054
17.8524
-26.5448
31
1.7827
-1.1304
-0.9758
2.7267
0.9021
2.3871
0.0162
0.0967
0.2076
-0.2297
-0.0636
-0.0617
-0.6643
0.1199
0.0475
0.2532
-0.0391
-0.0401
0.2299
0.027
0.1833
-9.3707
21.179
-29.9463
32
4.1377
-2.8493
2.3356
4.3766
-3.391
9.7087
-0.1023
-0.0977
0.5822
0.1258
0.1407
0.279
-0.6959
-0.1443
-0.0384
0.3889
0.1362
-0.0033
0.3022
-0.042
0.3374
-24.351
25.1234
-16.4531
33
0.8047
-0.2858
-0.4381
1.8234
-0.3149
3.7921
-0.0285
0.11
0.1021
-0.1681
-0.0784
0.1197
-0.2952
-0.1189
0.1068
0.0808
-0.0072
-0.017
0.2112
-0.0096
0.199
-16.0819
13.1519
-27.544
34
1.5263
-0.21
1.122
2.7014
-0.357
7.8683
-0.0903
-0.0193
0.0105
0.0466
-0.0683
0.1481
-0.1778
-0.3107
0.1587
0.0184
-0.0105
0.0371
0.194
-0.0077
0.1676
-13.3775
4.7213
-15.5205
35
0.0359
-0.1069
0.1377
0.3338
-0.2864
2.6899
0.027
0.0353
0.0069
-0.0938
-0.0979
0.013
0.355
0.1573
0.0709
0.1581
0.002
0.0407
0.2555
-0.0033
0.2153
-6.5639
-4.1841
-24.4324
36
8.0216
4.1646
1.437
11.4434
4.4893
6.7762
0.1199
0.1199
-0.3202
0.0931
-0.1198
-0.2362
0.5372
0.1328
0
0.2383
0.0504
0.0282
0.2446
0.0446
0.1487
-8.8191
-9.1154
-13.0633
37
2.6658
0.4181
0.765
3.0534
-1.3829
6.2355
0.074
-0.2223
-0.1084
0.5655
-0.1544
-0.2586
0.0995
0.4054
0.0804
0.1572
0.0249
0.0117
0.2837
0.0111
0.17
-3.7309
-0.9911
-2.2239
38
15.0546
-12.105
8.5282
10.2144
-8.61
11.2782
-0.2158
-0.2883
-0.1456
0.1647
0.2508
0.0914
-0.1185
-0.4103
-0.035
0.0941
-0.0376
0.1297
0.3345
0.0155
0.1984
-16.4923
-2.9365
-2.3037
39
14.4742
-3.1898
-1.6714
6.8613
0.6949
5.3372
-0.0921
-0.4499
-0.4344
0.1342
-0.066
0.101
0.2886
0.0935
0.1581
0.2788
-0.0095
0.0099
0.2875
0.0584
0.1127
-7.1604
-10.0921
2.1189
40
2.1435
2.3883
-2.7582
5.4874
-2.2411
5.1619
0.0442
-0.12
-0.1866
0.101
-0.1832
-0.4961
0.0691
0.8726
0.1391
0.0373
0.0574
0.014
0.4593
0.0505
0.2434
8.6384
-1.8187
-12.1231
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
239 - 249
2
X-RAY DIFFRACTION
2
A
250 - 264
3
X-RAY DIFFRACTION
3
A
265 - 297
4
X-RAY DIFFRACTION
4
A
298 - 316
5
X-RAY DIFFRACTION
5
A
317 - 325
6
X-RAY DIFFRACTION
6
A
326 - 344
7
X-RAY DIFFRACTION
7
A
345 - 367
8
X-RAY DIFFRACTION
8
A
368 - 394
9
X-RAY DIFFRACTION
9
A
395 - 412
10
X-RAY DIFFRACTION
10
A
413 - 455
11
X-RAY DIFFRACTION
11
A
456 - 470
12
X-RAY DIFFRACTION
12
A
471 - 492
13
X-RAY DIFFRACTION
13
A
493 - 520
14
X-RAY DIFFRACTION
14
A
521 - 554
15
X-RAY DIFFRACTION
15
A
555 - 589
16
X-RAY DIFFRACTION
16
A
590 - 599
17
X-RAY DIFFRACTION
17
A
600 - 608
18
X-RAY DIFFRACTION
18
A
609 - 621
19
X-RAY DIFFRACTION
19
A
622 - 634
20
X-RAY DIFFRACTION
20
A
635 - 647
21
X-RAY DIFFRACTION
21
B
239 - 252
22
X-RAY DIFFRACTION
22
B
253 - 270
23
X-RAY DIFFRACTION
23
B
271 - 280
24
X-RAY DIFFRACTION
24
B
281 - 315
25
X-RAY DIFFRACTION
25
B
316 - 322
26
X-RAY DIFFRACTION
26
B
323 - 332
27
X-RAY DIFFRACTION
27
B
333 - 349
28
X-RAY DIFFRACTION
28
B
350 - 366
29
X-RAY DIFFRACTION
29
B
367 - 384
30
X-RAY DIFFRACTION
30
B
385 - 403
31
X-RAY DIFFRACTION
31
B
404 - 456
32
X-RAY DIFFRACTION
32
B
457 - 470
33
X-RAY DIFFRACTION
33
B
471 - 509
34
X-RAY DIFFRACTION
34
B
510 - 532
35
X-RAY DIFFRACTION
35
B
533 - 569
36
X-RAY DIFFRACTION
36
B
570 - 579
37
X-RAY DIFFRACTION
37
B
580 - 603
38
X-RAY DIFFRACTION
38
B
604 - 613
39
X-RAY DIFFRACTION
39
B
614 - 624
40
X-RAY DIFFRACTION
40
B
625 - 645
+
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