Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9757 Å / Relative weight: 1
Reflection
Resolution: 2.8→55.9 Å / Num. obs: 40095 / % possible obs: 100 % / Observed criterion σ(I): 20.1
Reflection shell
Resolution: 2.8→2.95 Å / % possible all: 100
-
Processing
Software
Name
Version
Classification
DNA
datacollection
PHASER
phasing
REFMAC
5.6.0117
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→55.87 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.929 / SU B: 18.738 / SU ML: 0.193 / Cross valid method: THROUGHOUT / ESU R: 0.515 / ESU R Free: 0.278 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21627
2010
5 %
RANDOM
Rwork
0.17388
-
-
-
obs
0.17608
38066
99.97 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 54.013 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0 Å2
-0 Å2
0 Å2
2-
-
-0 Å2
-0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 2.8→55.87 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7399
0
56
254
7709
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.019
7580
X-RAY DIFFRACTION
r_angle_refined_deg
1.038
1.976
10254
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.314
5
968
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.336
24.334
323
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.587
15
1366
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.489
15
54
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
1185
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
5615
LS refinement shell
Resolution: 2.8→2.873 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.316
133
-
Rwork
0.287
2557
-
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
5.815
1.5256
6.5075
5.2226
2.6276
7.4585
0.4216
0.1561
-0.0568
-0.0141
-0.328
-0.2819
0.4214
0.0996
-0.0935
0.5292
0.034
-0.0002
0.1345
0.0013
0.2254
11.7309
44.347
14.3248
2
0.9902
-0.3341
-0.7342
0.2972
-0.0484
1.3717
0.0767
0.0171
-0.1403
-0.0344
-0.0809
0.2579
-0.0802
0.0292
0.0042
0.3271
-0.0611
0.0379
0.1099
-0.0923
0.4981
-10.5856
19.7255
26.9778
3
4.3284
-0.4839
0.0212
3.1471
-2.9031
2.7231
0.334
-0.2875
0.1423
0.4906
0.0326
0.4493
-0.4603
0.0316
-0.3666
0.4777
-0.049
0.3147
0.0733
-0.1414
0.4526
-17.4239
39.9146
52.8106
4
0.2691
0.0729
0.1653
0.7909
-0.24
0.2995
0.0305
-0.0119
0.0078
0.1223
-0.1438
0.1618
0.0227
0.0019
0.1132
0.4032
-0.0428
0.0647
0.1368
-0.0513
0.3695
-3.276
29.4353
35.3183
5
0.8065
-0.09
0.0294
0.2797
0.1847
0.1614
-0.0182
0.064
-0.0728
0.0593
-0.023
0.1289
0.0097
0.0451
0.0412
0.4402
-0.0286
0.0046
0.1219
-0.0223
0.3268
14.9538
16.1786
23.3327
6
8.6169
4.2301
-2.3472
2.0839
-1.1549
0.6463
-0.1887
0.2019
0.2285
-0.0697
0.1693
0.1171
0.0527
-0.0755
0.0194
0.3375
0.0268
0.0524
0.3805
-0.0407
0.2435
41.842
41.544
38.644
7
0.5744
-0.2794
0.442
0.4205
0.048
0.7743
-0.0185
-0.1456
-0.0544
-0.0514
0.0224
0.0713
0.1681
-0.0827
-0.0039
0.429
-0.1303
0.0575
0.3221
-0.0237
0.1903
63.795
20.191
20.777
8
1.0152
0.4255
1.9792
0.8846
1.413
4.3924
0.3074
-0.0573
-0.0623
0.1069
0.1081
-0.2622
0.6471
-0.014
-0.4155
0.5496
0.038
0.0094
0.172
-0.0181
0.2014
76.658
44.057
3.487
9
0.1611
-0.216
0.1128
0.3849
0.0064
0.4391
0.022
-0.0003
0.023
-0.0422
-0.0277
0.0085
0.1474
-0.0358
0.0056
0.3787
-0.049
0.0193
0.3315
-0.0115
0.1859
56.822
31.784
14.733
10
0.4567
-0.1019
-0.112
0.2275
-0.0208
0.2801
-0.0149
-0.0401
0.037
-0.0622
0.0468
0.0013
0.128
-0.092
-0.0318
0.2117
-0.0766
-0.0063
0.4398
-0.0079
0.2447
38.386
16.125
22.943
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 14
2
X-RAY DIFFRACTION
2
A
15 - 87
3
X-RAY DIFFRACTION
3
A
88 - 189
4
X-RAY DIFFRACTION
4
A
190 - 357
5
X-RAY DIFFRACTION
5
A
358 - 499
6
X-RAY DIFFRACTION
6
B
1 - 14
7
X-RAY DIFFRACTION
7
B
15 - 87
8
X-RAY DIFFRACTION
8
B
88 - 189
9
X-RAY DIFFRACTION
9
B
190 - 357
10
X-RAY DIFFRACTION
10
B
358 - 499
+
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