Resolution: 2.7→2.85 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.371 / Mean I/σ(I) obs: 1.9 / % possible all: 94.5
-
Processing
Software
Name
Version
Classification
MOSFLM
datareduction
MOLREP
phasing
REFMAC
5.2.0005
refinement
SCALA
datascaling
Refinement
Resolution: 2.7→55.64 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.892 / SU B: 34.32 / SU ML: 0.332 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.422 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27458
1478
4.7 %
RANDOM
Rwork
0.23574
-
-
-
all
0.24019
29708
-
-
obs
0.23758
29708
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 76.004 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.29 Å2
-1.86 Å2
-1.01 Å2
2-
-
0.78 Å2
0.6 Å2
3-
-
-
0.3 Å2
Refinement step
Cycle: LAST / Resolution: 2.7→55.64 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
9198
0
104
14
9316
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.022
9533
X-RAY DIFFRACTION
r_bond_other_d
0.005
0.02
8435
X-RAY DIFFRACTION
r_angle_refined_deg
1.15
1.985
12895
X-RAY DIFFRACTION
r_angle_other_deg
0.799
3
19812
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.091
5
1156
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.226
24.944
447
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.516
15
1732
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.118
15
48
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
1415
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
10483
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1855
X-RAY DIFFRACTION
r_nbd_refined
0.217
0.2
2650
X-RAY DIFFRACTION
r_nbd_other
0.179
0.2
8628
X-RAY DIFFRACTION
r_nbtor_refined
0.181
0.2
4560
X-RAY DIFFRACTION
r_nbtor_other
0.086
0.2
5152
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.167
0.2
260
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.056
0.2
3
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.164
0.2
9
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.191
0.2
26
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.17
0.2
4
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
2.199
2
7527
X-RAY DIFFRACTION
r_mcbond_other
0.287
2
2291
X-RAY DIFFRACTION
r_mcangle_it
2.394
3
9358
X-RAY DIFFRACTION
r_scbond_it
4.294
4
4385
X-RAY DIFFRACTION
r_scangle_it
5.57
6
3536
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.7→2.77 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.415
126
-
Rwork
0.33
2230
-
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
3.8136
-2.2013
0.4509
6.9394
2.4173
4.7425
0.2299
0.0804
-0.294
-0.1416
-0.1437
0.2573
0.232
-0.2446
-0.0862
0.0376
-0.0332
-0.0109
-0.1841
0.0266
-0.1922
-3.522
-12.49
14.625
2
7.9995
12.6594
7.1165
25.3736
6.0088
11.4983
-0.7781
-0.5981
-1.2919
-2.47
0.6417
-0.539
0.7769
-0.2633
0.1364
0.0783
0.0918
0.0154
-0.0489
-0.0442
-0.0113
0.038
-16.807
2.144
3
0.8762
2.4382
-0.3409
10.6136
-4.8958
4.2017
0.3331
0.2508
0.8503
-0.2053
-0.1245
0.8865
-0.2172
-1.1043
-0.2086
0.138
0.1131
-0.0124
0.1782
-0.1018
0.0527
-9.959
-1.503
4.809
4
1.9763
2.2748
-2.2403
7.9131
-5.5532
10.1425
0.0822
-0.523
0.2156
0.4702
0.0232
0.4728
0.1976
-0.7112
-0.1055
0.063
-0.0015
-0.0306
0.0662
-0.1174
-0.0495
-10.848
-2.35
29.107
5
2.5403
0.0814
-1.2281
1.36
-1.6097
4.9775
-0.105
-0.2753
0.0691
0.3089
0.0723
-0.1461
0.1055
-0.1901
0.0328
0.0879
0.0183
0.0137
-0.1416
-0.0463
-0.1019
0.365
1.193
30.446
6
5.2465
0.8047
1.3389
2.5098
0.273
1.94
0.1589
-0.4518
0.091
0.2934
-0.1565
-0.5266
0.2903
0.2399
-0.0025
0.012
0.0789
0.0282
-0.085
-0.0018
0.0851
17.881
0.325
20.736
7
2.7637
0.1779
-0.8446
3.4693
-0.2518
5.0034
0.0292
0.1747
0.4009
-0.1865
-0.206
-0.7083
-0.2
0.6586
0.1768
0.0666
-0.0508
-0.005
0.2017
0.1468
0.6481
28.37
20.781
15.908
8
5.4482
0.5246
-1.0707
3.942
0.2448
3.9239
0.1189
-0.6252
0.3215
0.3456
-0.1815
-0.3174
-0.3339
0.2873
0.0627
0.0975
0.0356
0.0169
0.0046
0.0099
0.2688
2.733
24.388
26.25
9
4.0794
1.2668
-0.4032
3.7979
-2.1334
2.4484
0.1162
-0.5697
1.153
0.7927
0.2471
0.4312
-0.6249
-1.0122
-0.3633
0.5935
0.052
0.0734
0.6135
-0.1076
0.5737
-17.848
29.546
33.957
10
2.7432
0.0561
-1.1922
0.7139
0.508
2.6157
0.0156
-0.2058
-0.1917
0.2181
-0.0484
0.4482
0.2058
-0.7429
0.0329
0.0127
0.0242
-0.0329
0.2603
-0.0568
-0.0084
-27.282
-10.805
-13.935
11
8.0027
-1.6702
-5.4703
2.1234
-4.1813
19.7034
-0.2923
1.221
-1.5776
0.5031
0.4323
0.9201
-1.1551
-2.0311
-0.1399
0.1807
-0.0518
0.0266
0.274
-0.0599
0.1227
-30.092
-5.613
-1.718
12
11.1709
-2.2062
-0.1041
1.3116
-1.9391
4.3857
-0.1136
0.3626
-1.7529
0.0925
0.4214
0.1568
1.4103
-0.2331
-0.3078
0.3274
-0.0718
-0.0705
0.2567
-0.0843
0.3423
-17.806
-19.336
-3.746
13
3.6929
1.6401
5.2825
1.523
1.5427
8.3684
0.1901
0.5892
-0.3354
-0.1887
0.0182
0.1399
0.9117
-0.2333
-0.2082
0.1303
-0.0094
0.0096
0.2436
-0.0286
0.1224
-19.69
-21.556
-28.174
14
0.8627
1.175
1.4366
1.9695
1.2719
3.663
-0.1267
0.3843
0.0499
-0.3193
0.0071
0.0966
0.1066
0.0766
0.1196
-0.0282
0.0837
-0.0251
0.1162
-0.0672
-0.0497
-13.429
-11.618
-30.301
15
3.6619
1.0997
-0.2157
3.4233
-1.1886
2.9142
-0.099
0.317
0.5327
-0.5876
-0.01
0.1155
-0.1701
-0.3486
0.109
-0.0149
0.0989
0.0131
0.0161
-0.0394
-0.0848
-9.483
5.998
-21.539
16
5.3752
0.3562
1.5951
4.2281
0.394
3.7571
-0.1171
0.1068
0.5035
0.0729
-0.1104
-0.5331
-0.3612
0.5425
0.2276
0.0852
-0.0186
0.0475
0.154
0.07
0.1145
13.02
10.965
-17.416
17
3.4322
-0.0239
1.0985
3.2356
1.6772
6.7587
-0.0844
0.3027
0.239
-0.3605
0.0299
-0.0849
-0.1649
0.5223
0.0544
-0.0084
0.0892
-0.0092
0.0922
0.0051
0.0055
9.668
-15.133
-26.518
18
1.245
1.0122
-0.5985
3.8524
1.4968
1.5863
0.0408
0.1912
-0.8742
-0.1339
0.0449
-0.5552
0.9803
0.5789
-0.0856
0.6312
-0.0102
0.0072
0.5715
0.004
0.4831
8.985
-36.574
-33.724
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
5 - 57
2
X-RAY DIFFRACTION
2
A
58 - 66
3
X-RAY DIFFRACTION
3
A
67 - 105
4
X-RAY DIFFRACTION
4
A
106 - 147
5
X-RAY DIFFRACTION
5
A
148 - 206
6
X-RAY DIFFRACTION
6
A
207 - 291
7
X-RAY DIFFRACTION
7
A
292 - 384
8
X-RAY DIFFRACTION
8
A
385 - 490
9
X-RAY DIFFRACTION
9
A
491 - 582
10
X-RAY DIFFRACTION
10
B
5 - 57
11
X-RAY DIFFRACTION
11
B
58 - 66
12
X-RAY DIFFRACTION
12
B
67 - 105
13
X-RAY DIFFRACTION
13
B
106 - 147
14
X-RAY DIFFRACTION
14
B
148 - 206
15
X-RAY DIFFRACTION
15
B
207 - 291
16
X-RAY DIFFRACTION
16
B
292 - 384
17
X-RAY DIFFRACTION
17
B
385 - 490
18
X-RAY DIFFRACTION
18
B
491 - 582
+
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