Resolution: 2.8→38.75 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.876 / SU B: 37.677 / SU ML: 0.327 / Cross valid method: THROUGHOUT / ESU R: 1.695 / ESU R Free: 0.371 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26411
2592
5 %
RANDOM
Rwork
0.20355
-
-
-
obs
0.20661
49243
100 %
-
all
-
52163
-
-
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: 50.366 Å2
Baniso -1
Baniso -2
Baniso -3
1-
4.02 Å2
-1.21 Å2
-0.63 Å2
2-
-
-0.05 Å2
0.95 Å2
3-
-
-
-3.5 Å2
Refinement step
Cycle: LAST / Resolution: 2.8→38.75 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
9950
1792
69
150
11961
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.022
12230
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
7797
X-RAY DIFFRACTION
r_angle_refined_deg
1.411
2.141
16926
X-RAY DIFFRACTION
r_angle_other_deg
0.858
3
19028
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.176
5
1261
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.352
23.685
483
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.449
15
1711
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.293
15
78
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
1869
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
12350
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2292
X-RAY DIFFRACTION
r_mcbond_it
0.876
4
6322
X-RAY DIFFRACTION
r_mcbond_other
0.241
4
2555
X-RAY DIFFRACTION
r_mcangle_it
1.464
4
10223
X-RAY DIFFRACTION
r_scbond_it
1.636
6
5908
X-RAY DIFFRACTION
r_scangle_it
2.326
6
6703
LS refinement shell
Resolution: 2.8→2.872 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.388
190
-
Rwork
0.311
3616
-
obs
-
-
100 %
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
2.2483
-0.3076
0.117
2.6378
-0.7029
4.0862
-0.1231
-0.1322
-0.1267
0.1434
-0.0205
-0.3533
0.3642
0.3315
0.1436
0.3615
-0.0006
-0.009
0.1916
-0.0195
0.286
2.034
-28.0285
-4.0421
2
2.5637
-0.2924
0.6372
2.9316
0.6238
4.1475
0.0192
0.0648
-0.2122
-0.3801
-0.0238
-0.3349
0.3671
0.2469
0.0046
0.5407
0.0166
0.1097
0.3326
0.0156
0.2528
2.5803
-32.398
-47.4588
3
1.7408
-0.167
-0.1318
1.704
0.0029
1.9097
-0.2119
0.1261
0.3244
-0.0826
0.1375
-0.2728
-0.0281
0.1019
0.0744
0.2658
-0.0252
0.0157
0.3062
-0.0136
0.2643
2.3096
-16.9663
-27.0729
4
2.7672
0.4707
-1.3129
1.8063
-1.0475
4.6035
-0.0948
0.063
0.0773
-0.1739
0.0817
-0.0579
-0.3603
-0.014
0.0132
0.3302
-0.0011
-0.0454
0.1639
-0.0199
0.2797
2.4293
16.3033
-31.1244
5
2.5087
0.7079
-0.429
2.3197
0.0919
3.6539
0.1543
-0.0819
0.1103
0.2814
-0.0629
-0.0964
-0.3949
0.0524
-0.0914
0.3454
-0.028
-0.0046
0.1782
0.0556
0.252
2.8408
20.7843
12.1986
6
2.5184
-0.1253
-0.5823
1.481
-0.0509
1.9999
-0.1295
0.2059
-0.4699
-0.0185
0.1307
-0.1748
0.0515
0.0646
-0.0012
0.2396
0.0396
-0.056
0.1964
0.0081
0.2695
2.5719
5.4289
-7.971
7
5.0394
1.0585
0.5482
6.165
-1.4721
8.2203
0.0432
-0.1214
0.2188
-0.3195
0.1019
0.8502
0.0199
-1.4819
-0.1451
0.5486
-0.0677
0.0099
0.6704
-0.0003
0.4667
-22.2508
7.6983
-46.2696
8
6.6648
0.9202
1.7166
3.098
1.0569
12.6327
0.1624
0.1452
-0.0138
0.051
0.0645
-0.2461
0.1452
0.5199
-0.2269
0.4474
-0.0594
0.0196
0.2393
0.0336
0.2569
-7.0065
5.4326
-64.9834
9
4.705
0.7624
-1.9283
5.6831
-1.7264
9.1148
0.138
0.0595
-0.158
0.8022
0.017
0.9942
-0.3463
-1.3925
-0.1549
0.7035
0.0349
0.0267
0.6001
-0.0445
0.488
-22.8447
-19.8695
10.7655
10
5.3588
-1.7326
-2.9678
5.1787
1.8197
11.3489
0.2865
-0.632
0.2653
-0.0165
0.0917
-0.3582
-0.0182
0.9229
-0.3781
0.7404
-0.0115
-0.1138
0.3231
-0.0147
0.3324
-7.4415
-16.8494
29.9863
11
2.0425
-3.3786
2.1014
6.1537
-3.6602
2.2851
-0.3174
-0.6751
-0.3472
1.0853
0.5409
0.2164
-0.759
-0.6522
-0.2236
1.2511
0.2086
-0.1649
1.5675
0.1766
1.1769
-31.9498
22.2082
-77.6078
12
0.4626
1.8928
-0.2352
8.6667
-0.4397
0.4301
-0.0662
0.348
0.364
-0.3383
0.5209
1.0514
-0.2305
-0.6914
-0.4547
1.2708
0.315
0.0565
1.3855
0.1775
1.39
-25.9801
20.5511
-74.8061
13
0.098
0.1506
-0.0068
0.2915
0.1183
0.4903
0.0412
0.0403
0.0144
0.0459
-0.0108
-0.0604
-0.0249
-0.0304
-0.0304
0.2805
0.0971
-0.0236
0.3925
0.0175
0.3624
-1.24
-2.212
-18.829
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
36 - 242
2
X-RAY DIFFRACTION
1
A
501
3
X-RAY DIFFRACTION
2
B
36 - 242
4
X-RAY DIFFRACTION
2
B
501
5
X-RAY DIFFRACTION
3
C
1 - 22
6
X-RAY DIFFRACTION
3
D
1 - 22
7
X-RAY DIFFRACTION
4
E
36 - 242
8
X-RAY DIFFRACTION
4
E
501
9
X-RAY DIFFRACTION
5
F
36 - 241
10
X-RAY DIFFRACTION
5
F
501
11
X-RAY DIFFRACTION
6
G
1 - 22
12
X-RAY DIFFRACTION
6
H
1 - 22
13
X-RAY DIFFRACTION
7
A
243 - 338
14
X-RAY DIFFRACTION
8
B
252 - 338
15
X-RAY DIFFRACTION
9
E
243 - 338
16
X-RAY DIFFRACTION
10
F
250 - 341
17
X-RAY DIFFRACTION
11
A
342 - 355
18
X-RAY DIFFRACTION
11
A
367 - 386
19
X-RAY DIFFRACTION
12
B
339 - 357
20
X-RAY DIFFRACTION
12
B
365 - 383
21
X-RAY DIFFRACTION
13
A
2 - 15
22
X-RAY DIFFRACTION
13
A
426 - 456
23
X-RAY DIFFRACTION
13
B
1 - 22
24
X-RAY DIFFRACTION
13
B
426 - 443
25
X-RAY DIFFRACTION
13
C
23 - 88
26
X-RAY DIFFRACTION
13
D
23 - 152
27
X-RAY DIFFRACTION
13
E
14 - 23
28
X-RAY DIFFRACTION
13
E
426 - 455
29
X-RAY DIFFRACTION
13
F
10 - 17
30
X-RAY DIFFRACTION
13
F
426 - 457
31
X-RAY DIFFRACTION
13
G
23 - 153
32
X-RAY DIFFRACTION
13
H
23 - 145
+
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