Resolution: 1.68→1.74 Å / Redundancy: 2 % / Mean I/σ(I) obs: 2.1 / Rsym value: 0.384 / % possible all: 49.8
-
Processing
Software
Name
Version
Classification
Blu-Ice
datacollection
PHASER
phasing
REFMAC
5.5.0102
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.68→39.1 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.952 / SU B: 4.456 / SU ML: 0.067 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.111 / ESU R Free: 0.112 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2085
5806
5.1 %
RANDOM
Rwork
0.16418
-
-
-
all
0.16643
108718
-
-
obs
0.16643
108718
90.24 %
-
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: 30.76 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.47 Å2
0 Å2
0.1 Å2
2-
-
-0.29 Å2
0 Å2
3-
-
-
0.77 Å2
Refinement step
Cycle: LAST / Resolution: 1.68→39.1 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8617
0
0
1203
9820
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
9035
X-RAY DIFFRACTION
r_angle_refined_deg
1.268
1.976
12347
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.082
5
1194
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.331
24.324
370
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.306
15
1587
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.492
15
55
X-RAY DIFFRACTION
r_chiral_restr
0.09
0.2
1447
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
6759
X-RAY DIFFRACTION
r_mcbond_it
2.551
3.5
5707
X-RAY DIFFRACTION
r_mcangle_it
3.791
5
9268
X-RAY DIFFRACTION
r_scbond_it
3.504
3.5
3328
X-RAY DIFFRACTION
r_scangle_it
5.134
5
3035
LS refinement shell
Resolution: 1.681→1.725 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.373
233
-
Rwork
0.358
4163
-
obs
-
-
47.12 %
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
0.5394
-0.202
-0.1284
0.7621
0.1366
0.6644
-0.0143
0.0189
-0.0443
-0.0078
-0.0134
0.1085
0.04
-0.0932
0.0277
0.0084
-0.0064
0.0097
0.0188
0.0013
0.0399
31.7854
44.2163
42.5338
2
2.612
0.0413
1.7011
0.725
0.0832
2.2491
-0.0394
0.1082
0.1131
-0.0075
-0.0145
0.0367
-0.1861
0.0375
0.0538
0.032
0.0062
0.0036
0.007
0.0037
0.0436
31.9143
59.649
41.4239
3
1.325
2.8943
-1.9615
6.9453
-4.2335
3.8957
0.0334
0.0677
-0.0191
0.1355
0.0019
0.1437
-0.2378
0.1833
-0.0353
0.0459
-0.0688
0.024
0.1407
-0.047
0.0813
59.3023
50.4065
38.3809
4
0.544
-0.2767
0.3242
1.1532
-0.2503
0.5062
-0.0405
-0.0042
-0.0324
0.1142
0.0298
-0.0948
-0.014
-0.0028
0.0107
0.0307
-0.0032
-0.0028
0.0115
0.0057
0.0272
45.5583
42.2115
51.8337
5
0.4309
-0.1497
-0.0833
1.4207
-0.1078
0.2981
-0.0353
-0.0402
0.0895
0.1271
0.0216
0.004
-0.0931
-0.0264
0.0137
0.05
0.0203
-0.0093
0.0157
-0.0065
0.0297
32.9049
62.5537
52.3592
6
0.7576
0.3815
-0.1978
0.7586
-0.1584
0.5809
0.0543
-0.0264
0.0022
0.0339
-0.0517
-0.0763
0.0385
0.0779
-0.0026
0.0112
0.0104
0.0035
0.0484
0.0067
0.038
61.2606
46.6757
18.0805
7
0.9334
-0.5639
-0.6254
3.057
1.541
0.9172
0.0929
-0.0039
-0.0547
-0.0731
-0.0159
-0.232
-0.0724
-0.0073
-0.077
0.0834
0.0407
0.0043
0.0254
0.0131
0.0464
36.0043
58.7306
24.4202
8
1.3447
0.2435
0.2814
0.7269
-0.5516
1.2264
0.0383
0.0694
-0.0093
-0.1053
-0.002
0.1001
0.0531
0.0891
-0.0363
0.0375
0.0203
-0.0282
0.0429
-0.0081
0.0249
45.9047
44.1687
3.9724
9
48.4866
20.9473
18.4983
9.8699
8.8581
7.9758
0.4611
0.7577
-0.7833
0.7407
0.0351
-0.4409
0.7469
0.0319
-0.4962
0.6472
-0.0196
-0.2098
0.1375
-0.0428
0.6154
47.5067
58.1657
23.9936
10
1.0325
0.6185
-0.1
2.3958
0.356
1.3551
0.0588
0.0287
0.2257
-0.0904
0.0018
0.0457
-0.2608
0.049
-0.0606
0.0539
-0.0026
0.0269
0.0262
0.029
0.0766
63.5066
64.5132
13.4296
11
2.1032
-0.9872
2.2907
0.4911
-0.947
6.604
-0.3643
0.158
0.4225
0.1954
-0.057
-0.1994
-0.4691
0.1708
0.4213
0.1557
0.0174
-0.1227
0.0346
0.0101
0.1258
81.3702
24.9068
24.6483
12
1.5274
-0.669
1.0652
0.4777
-0.7349
1.2223
-0.1481
-0.0661
-0.0439
0.0706
0.1006
0.0098
-0.1199
-0.1141
0.0475
0.0489
0.0364
-0.0266
0.0695
-0.0027
0.0632
78.614
12.3231
25.9396
13
1.3661
0.4402
-0.6661
1.3892
0.0313
0.3741
-0.046
-0.0809
0.1545
0.3041
0.0922
0.1717
0.0755
0.0505
-0.0462
0.241
0.1987
-0.0086
0.2011
-0.0521
0.0677
66.9679
22.7475
39.56
14
31.7735
11.2958
8.9114
31.7484
9.9179
47.0457
1.3572
-2.0403
0.3033
1.2473
-0.3903
0.2821
-0.9314
-0.762
-0.9669
0.4756
-0.1302
0.1658
0.4612
0.0701
0.2766
61.69
12.1354
28.6437
15
1.132
-0.7759
1.2792
2.9366
-0.609
3.0748
0.0545
-0.2522
-0.3067
0.0295
0.1896
0.2311
0.2038
-0.3534
-0.244
0.0201
-0.0117
-0.007
0.0703
0.0718
0.1233
78.2973
-2.4481
32.4495
16
0.3346
0.3479
0.1446
0.5692
0.191
0.7267
0.03
0.0016
-0.042
0.0325
-0.0016
-0.0163
0.0006
-0.0566
-0.0284
0.0071
0.0139
-0.0059
0.0438
-0.0042
0.0395
51.9207
18.1625
4.0126
17
0.9693
-1.5445
2.9223
5.8951
-4.8159
8.8374
0.1246
-0.0466
-0.0461
0.1295
0.0521
-0.1091
0.3607
-0.1642
-0.1767
0.0655
0.0325
-0.0016
0.1887
-0.0135
0.1216
76.5194
13.8724
4.0091
18
2.7337
0.8862
-0.511
1.2386
0.4219
1.0432
-0.027
0.1035
0.0289
-0.1842
0.0635
-0.148
-0.1075
-0.0446
-0.0365
0.0348
0.0015
0.0287
0.0363
-0.0071
0.0339
64.0754
23.5629
-13.5386
19
4.1675
0.4319
0.3887
0.6966
-1.8567
5.5754
0.0367
-0.042
-0.4212
-0.1043
-0.0254
-0.0635
0.3159
0.1117
-0.0114
0.0543
0.0397
0.0134
0.0824
-0.0445
0.1305
69.3458
19.5334
-1.3224
20
0.9418
0.0514
0.1942
1.114
0.1023
1.1677
0.0349
0.004
-0.1894
-0.0123
0.0723
-0.0694
0.2256
-0.0701
-0.1071
0.0453
-0.0132
-0.0214
0.0192
-0.01
0.0549
48.4224
2.1773
-1.5273
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
-1 - 106
2
X-RAY DIFFRACTION
2
A
107 - 131
3
X-RAY DIFFRACTION
3
A
134 - 153
4
X-RAY DIFFRACTION
4
A
154 - 220
5
X-RAY DIFFRACTION
5
A
221 - 282
6
X-RAY DIFFRACTION
6
B
-1 - 130
7
X-RAY DIFFRACTION
7
B
131 - 153
8
X-RAY DIFFRACTION
8
B
154 - 204
9
X-RAY DIFFRACTION
9
B
207 - 215
10
X-RAY DIFFRACTION
10
B
216 - 283
11
X-RAY DIFFRACTION
11
C
-1 - 15
12
X-RAY DIFFRACTION
12
C
16 - 146
13
X-RAY DIFFRACTION
13
C
147 - 203
14
X-RAY DIFFRACTION
14
C
204 - 215
15
X-RAY DIFFRACTION
15
C
216 - 282
16
X-RAY DIFFRACTION
16
D
-1 - 138
17
X-RAY DIFFRACTION
17
D
139 - 156
18
X-RAY DIFFRACTION
18
D
157 - 194
19
X-RAY DIFFRACTION
19
D
195 - 206
20
X-RAY DIFFRACTION
20
D
215 - 283
+
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