Resolution: 2.45→50 Å / Num. obs: 18880 / % possible obs: 99.6 % / Redundancy: 7.9 % / Rmerge(I) obs: 0.066 / Χ2: 1.349 / Net I/σ(I): 10.3
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.45-2.54
8.1
0.626
1853
0.893
100
2.54-2.64
8.1
0.441
1843
0.915
99.9
2.64-2.76
8.1
0.33
1863
0.92
100
2.76-2.9
8.1
0.222
1855
0.962
100
2.9-3.09
8.1
0.145
1870
0.956
99.9
3.09-3.32
8.1
0.085
1866
0.963
100
3.32-3.66
8
0.057
1892
1.003
100
3.66-4.19
7.9
0.044
1908
1.221
100
4.19-5.28
7.7
0.051
1925
2.505
99.7
5.28-50
7.1
0.047
2005
3.304
97
-
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
HKL-3000
phasing
SHELX
phasing
MLPHARE
phasing
DM
phasing
RESOLVE
phasing
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2.45→43.99 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.914 / SU B: 16.94 / SU ML: 0.176 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.243 / 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
0.269
962
5.1 %
RANDOM
Rwork
0.221
-
-
-
obs
0.223
18796
99.37 %
-
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: 53.973 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.02 Å2
0 Å2
0 Å2
2-
-
0.02 Å2
0 Å2
3-
-
-
-0.04 Å2
Refinement step
Cycle: LAST / Resolution: 2.45→43.99 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2294
0
12
22
2328
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
2344
X-RAY DIFFRACTION
r_angle_refined_deg
1.339
1.975
3178
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.141
5
287
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.051
24.752
101
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.959
15
420
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.329
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.086
0.2
380
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1712
X-RAY DIFFRACTION
r_mcbond_it
0.587
1.5
1449
X-RAY DIFFRACTION
r_mcangle_it
1.144
2
2330
X-RAY DIFFRACTION
r_scbond_it
1.791
3
895
X-RAY DIFFRACTION
r_scangle_it
2.848
4.5
848
LS refinement shell
Resolution: 2.452→2.516 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.34
84
-
Rwork
0.277
1264
-
all
-
1348
-
obs
-
-
99.34 %
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
2.7304
5.3582
-3.5595
25.0759
-18.3306
13.2966
-0.1902
-0.6837
0.2405
-0.3201
-0.0013
-0.1934
0.1376
-0.1142
0.1915
0.4491
-0.0258
-0.0756
0.3015
-0.0637
0.3286
-45.804
14.4814
-22.4549
2
13.4606
7.621
-17.0726
9.0762
-3.7439
28.4418
-0.3416
0.0001
-0.279
-0.2708
-0.1886
-0.0113
0.2792
-0.2068
0.5302
0.2493
0.023
-0.0573
0.3683
0.0466
0.1799
-49.1444
8.3516
-16.8829
3
9.7216
-1.1429
7.4566
8.569
-0.5719
5.7461
-0.0659
-0.3863
-0.1777
-0.1946
0.2583
0.1324
-0.1454
-0.2339
-0.1924
0.279
-0.0015
0.0683
0.3275
-0.0329
0.1969
-49.6399
4.503
-9.252
4
6.9614
6.0395
-3.3201
5.8759
-4.0315
3.4662
-0.0971
-0.1001
-0.0022
0.1034
0.1502
0.0093
-0.2495
-0.344
-0.0531
0.2656
0.0376
-0.0119
0.2827
-0.0086
0.2412
-43.3767
11.444
-7.3175
5
6.1535
1.0808
-2.3203
2.5908
1.062
5.0734
0.0694
0.7001
0.4887
-0.6182
0.1315
0.2028
-0.3376
0.219
-0.2009
0.3735
-0.0529
0.0007
0.3226
0.0573
0.1811
-31.2511
15.8473
-20.1341
6
5.5449
4.1414
0.3914
4.1478
-1.146
2.01
-0.1979
0.0519
0.4004
-0.1516
0.1596
0.3346
-0.0374
-0.0783
0.0383
0.2979
0.0421
-0.0358
0.2467
0.0123
0.2715
-41.5846
17.8506
-13.4086
7
15.6053
8.0317
5.2516
3.9914
2.6625
1.7388
0.2776
-1.3082
1.0962
0.0589
-0.6304
0.5674
-0.0938
-0.4082
0.3528
0.8423
-0.136
0.1476
0.2123
0.0146
0.4109
-38.9658
22.9901
-8.156
8
7.5964
-0.1949
0.6906
3.2552
-1.1029
0.3913
-0.0611
0.0054
0.1498
-0.2363
0.0028
-0.147
0.0397
0.003
0.0583
0.3305
-0.0305
0.0021
0.2578
-0.0165
0.2265
-27.7876
19.573
-13.1086
9
3.5904
-1.3276
0.867
0.4901
-0.1007
3.0196
0.055
0.0339
0.1148
-0.0003
-0.0052
-0.0676
-0.101
0.1371
-0.0498
0.2515
-0.012
-0.0247
0.2522
-0.0275
0.2947
-26.3593
11.5018
-10.4266
10
26.3402
0.9082
3.9575
7.8336
2.629
1.2416
0.0767
0.1145
-0.5709
0.0166
0.3361
-0.9143
0.0427
0.1488
-0.4128
0.3363
0.0598
-0.0455
0.3556
-0.0596
0.2462
-25.5883
3.8528
-15.2082
11
2.4544
-1.9945
3.4268
4.0851
-2.7218
4.3918
0.2809
0.4022
-0.0421
0.2836
-0.1922
0.0937
0.4223
0.5947
-0.0887
0.3328
0.0995
-0.052
0.4129
0.0192
0.2393
-31.3262
4.1016
-4.2952
12
21.9854
-0.5767
8.4382
2.1614
-6.37
25.4855
0.3308
-0.7524
-0.9879
0.0224
-0.6445
-0.4722
-0.0258
0.5781
0.3137
0.2404
-0.0663
-0.0355
0.5628
0.1952
0.4367
-27.9489
9.733
5.1018
13
5.8135
5.6274
-3.7095
6.1877
-2.638
3.1236
0.1823
-0.2151
-0.0627
0.3065
-0.1835
-0.1242
0.0246
0.1565
0.0012
0.2562
-0.0333
-0.0213
0.2411
-0.0293
0.2979
-27.3491
15.4858
-4.0874
14
1.1009
0.1891
-0.957
4.4893
2.3037
2.4731
0.1086
-0.2547
0.1196
0.2449
-0.126
0.2002
-0.0602
-0.0099
0.0175
0.2453
-0.0185
-0.0067
0.3178
-0.0383
0.2293
-35.5261
13.0828
-3.0463
15
2.9264
-0.1048
1.5693
5.6707
5.1596
5.5146
0.0338
0.1709
0.1828
-0.2071
0.368
-0.5546
-0.1609
0.4183
-0.4017
0.288
-0.0297
0.0214
0.355
0.007
0.2508
-30.8112
5.5358
-24.4112
16
2.6456
0.9619
-2.9091
0.5572
-0.2927
6.1134
0.1103
-0.0293
0.1637
0.0504
0.0353
0.0381
-0.1107
-0.1449
-0.1456
0.2625
0.0249
-0.0251
0.313
-0.0032
0.2312
-39.9388
8.6121
-6.0437
17
2.0739
-1.3381
-2.2112
0.8499
1.7599
8.8689
-0.041
-0.0283
-0.1453
0.0166
-0.0041
0.0873
0.0433
0.122
0.045
0.2585
-0.0336
-0.0307
0.3114
0.0491
0.2406
-40.8804
-1.6495
-3.967
18
1.4003
2.3809
0.1175
3.7809
-0.1821
0.8687
-0.121
0.0224
0.0257
-0.1971
0.1204
0.0582
-0.0217
-0.2327
0.0006
0.2711
0.0289
-0.0411
0.3306
-0.0021
0.2137
-42.3703
-1.1198
-15.7512
19
2.9469
3.6476
-1.0963
6.0412
1.0822
4.2056
-0.0672
0.0114
0.106
-0.0495
0.0391
0.1613
-0.0309
0.1133
0.028
0.2528
-0.0171
-0.0218
0.3012
0.0299
0.2344
-39.4406
3.0131
-22.8276
20
3.4118
5.0933
-12.5759
12.8247
-10.8553
41.6899
-0.3272
1.2091
0.2075
-1.1887
1.5492
-0.8519
-0.2329
-3.6217
-1.222
0.7538
-0.1722
-0.0744
0.5117
0.1144
0.2446
-38.7472
9.8846
-29.3362
21
9.8439
-5.0263
-0.3893
5.9066
5.4275
6.9848
-0.1207
0.6149
0.1676
-0.1053
-0.0184
0.0326
-0.2577
0.3741
0.1391
0.3941
-0.0617
0.104
0.2973
0.0514
0.2821
-4.683
31.1654
-26.7175
22
10.9752
12.0657
6.3595
17.7219
-1.0923
16.306
0.0446
-0.3048
0.0211
-0.0103
-0.1157
-0.0298
0.1045
-0.5185
0.071
0.3088
0.0078
0.0744
0.2145
-0.0034
0.2507
-2.7254
33.8609
-18.2042
23
5.2717
4.1316
-3.348
4.0653
-3.4359
2.8753
-0.0814
0.0737
-0.1234
-0.0317
-0.1209
-0.2318
0.0547
0.0982
0.2023
0.3073
-0.0244
0.0471
0.2642
0.01
0.2643
-0.6001
35.1869
-8.5716
24
1.3973
0.1488
-0.9786
1.4911
0.5482
3.1429
0.0185
0.3232
-0.0249
-0.2514
-0.0121
-0.2835
-0.536
0.2723
-0.0064
0.2839
-0.0394
0.0221
0.2525
0.017
0.2721
-12.1554
30.4385
-15.0484
25
5.9811
-2.5299
-0.8399
3.1226
-0.7538
2.7968
-0.0707
0.6713
-0.1977
-0.1701
-0.0253
0.0393
-0.1327
-0.2412
0.0959
0.3383
-0.0117
0.0174
0.2432
-0.007
0.2249
-15.131
27.7126
-17.4194
26
78.9822
-16.2447
37.1075
2.077
-7.9761
16.3132
2.2959
-0.4495
-3.9169
-0.51
-0.3092
0.6941
1.1283
-0.0957
-1.9867
0.3258
-0.1676
0.1726
1.0067
0.272
0.7267
-7.9963
21.2423
-9.5655
27
5.7012
0.3711
-3.0486
0.0386
0.1016
4.6549
-0.3127
0.146
-0.4238
-0.0647
-0.0054
0.0063
0.0694
-0.0753
0.3181
0.3273
-0.0101
0.0282
0.2409
-0.0452
0.2964
-19.9053
23.259
-14.1026
28
6.1209
-2.2558
-0.0038
2.1865
-2.3402
4.7111
0.1669
0.3238
0.1387
0.0626
-0.1155
0.1676
-0.1592
-0.3517
-0.0514
0.2698
-0.0018
0.007
0.2593
-0.0768
0.2634
-24.2092
30.8076
-8.3753
29
5.409
-5.8249
-3.103
11.5899
2.6259
1.4464
0.1571
0.6545
0.5813
-0.0341
0.3074
1.139
-0.0982
-0.4432
-0.4645
0.317
0.1318
-0.024
0.4022
0.2581
0.7346
-23.3359
40.0861
-12.1598
30
4.1617
-2.2163
5.4711
14.7647
-5.6542
7.6572
-0.1423
-0.8943
0.3174
-0.3837
-0.3886
-0.6775
-0.0781
-0.9949
0.5309
0.2786
-0.0426
0.0828
0.2951
-0.0404
0.2284
-16.6916
36.3209
-1.1034
31
15.6098
-2.3528
2.3647
1.9566
6.54
31.9039
-0.8407
-0.6647
0.4661
0.1949
-0.385
0.2607
-0.3126
-1.0944
1.2257
0.3121
-0.1291
0.0941
0.6163
-0.1149
0.2683
-21.1595
29.6529
5.8834
32
3.8392
2.0294
-0.502
2.0803
-0.6227
5.1783
0.3095
-0.3714
-0.0604
0.0066
-0.2015
-0.0019
-0.0337
-0.1906
-0.1079
0.2417
-0.0443
0.0069
0.225
-0.0258
0.242
-18.487
24.9127
-3.0247
33
5.7735
1.8558
1.0475
10.1404
10.0722
10.4675
0.1382
-0.8212
-0.2003
0.4522
0.2892
-0.6247
0.4923
0.6079
-0.4275
0.2786
-0.0869
-0.0149
0.3113
0.0874
0.3067
-9.6497
26.1003
1.0788
34
5.5994
-2.528
3.6682
4.5461
-0.0103
3.0061
0.1746
0.1462
0.191
-0.0792
-0.281
-0.0925
0.0789
-0.0019
0.1064
0.2695
-0.0196
0.0522
0.2599
0.0324
0.2861
-14.5577
37.1838
-9.423
35
8.8976
2.4916
-0.3241
3.2849
-3.5685
4.0298
0.5259
0.6417
0.9112
-0.1926
0.2018
0.8966
0.242
0.002
-0.7276
0.6517
0.0496
-0.1281
0.3176
0.1989
0.4854
-20.1104
40.7432
-21.0745
36
4.1218
0.7254
1.4904
0.8778
1.0468
2.0372
0.1101
0.0338
0.0213
0.0572
-0.1076
-0.1712
0.1653
0.1487
-0.0025
0.2936
-0.0453
0.036
0.1918
0.0148
0.2882
-8.9711
33.3169
-5.0603
37
4.5671
-2.5623
3.4001
1.3868
-2.0499
9.9125
0.0713
-0.4124
0.1237
-0.0424
0.1894
-0.0167
-0.1029
0.1252
-0.2607
0.3431
-0.058
0.0469
0.2105
-0.0987
0.3793
-6.9485
42.3979
-0.71
38
8.3631
7.264
-6.9098
7.6033
-12.1163
30.4594
-0.4662
0.1965
0.428
-0.3371
0.3887
0.2761
0.1877
-1.011
0.0775
0.3191
0.0358
0.0091
0.2274
0.0279
0.334
-5.2558
45.6416
-11.207
39
5.9115
2.1314
4.767
3.3163
7.9826
18.9432
0.0034
0.3238
0.627
-0.1104
0.0533
-0.0039
-0.2479
0.1808
-0.0567
0.4535
-0.0266
0.0247
0.216
0.0965
0.2256
-10.1444
40.2413
-22.2652
40
42.7203
44.8408
25.6647
45.178
26.9899
13.765
-0.442
0.2633
-0.0176
-0.6522
0.3776
0.0914
-0.3111
0.14
0.0644
1.1155
-0.1884
-0.3743
0.4926
0.1144
0.1234
-12.463
33.6429
-33.4369
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
9 - 15
2
X-RAY DIFFRACTION
2
A
16 - 20
3
X-RAY DIFFRACTION
3
A
21 - 26
4
X-RAY DIFFRACTION
4
A
27 - 31
5
X-RAY DIFFRACTION
5
A
32 - 40
6
X-RAY DIFFRACTION
6
A
41 - 48
7
X-RAY DIFFRACTION
7
A
49 - 54
8
X-RAY DIFFRACTION
8
A
55 - 62
9
X-RAY DIFFRACTION
9
A
63 - 69
10
X-RAY DIFFRACTION
10
A
70 - 74
11
X-RAY DIFFRACTION
11
A
75 - 79
12
X-RAY DIFFRACTION
12
A
80 - 85
13
X-RAY DIFFRACTION
13
A
86 - 89
14
X-RAY DIFFRACTION
14
A
90 - 105
15
X-RAY DIFFRACTION
15
A
106 - 113
16
X-RAY DIFFRACTION
16
A
114 - 122
17
X-RAY DIFFRACTION
17
A
123 - 131
18
X-RAY DIFFRACTION
18
A
132 - 137
19
X-RAY DIFFRACTION
19
A
138 - 143
20
X-RAY DIFFRACTION
20
A
144 - 149
21
X-RAY DIFFRACTION
21
B
7 - 12
22
X-RAY DIFFRACTION
22
B
13 - 18
23
X-RAY DIFFRACTION
23
B
19 - 29
24
X-RAY DIFFRACTION
24
B
30 - 34
25
X-RAY DIFFRACTION
25
B
35 - 46
26
X-RAY DIFFRACTION
26
B
47 - 53
27
X-RAY DIFFRACTION
27
B
54 - 61
28
X-RAY DIFFRACTION
28
B
62 - 68
29
X-RAY DIFFRACTION
29
B
69 - 74
30
X-RAY DIFFRACTION
30
B
75 - 80
31
X-RAY DIFFRACTION
31
B
81 - 86
32
X-RAY DIFFRACTION
32
B
87 - 94
33
X-RAY DIFFRACTION
33
B
95 - 100
34
X-RAY DIFFRACTION
34
B
101 - 106
35
X-RAY DIFFRACTION
35
B
107 - 113
36
X-RAY DIFFRACTION
36
B
114 - 122
37
X-RAY DIFFRACTION
37
B
123 - 131
38
X-RAY DIFFRACTION
38
B
132 - 136
39
X-RAY DIFFRACTION
39
B
137 - 147
40
X-RAY DIFFRACTION
40
B
148 - 153
+
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