Resolution: 2.1→39.732 Å / SU ML: 0.3 / σ(F): 1.35 / Phase error: 20.02 / Stereochemistry target values: ML Details: A LOOP FROM RESIDUES 381-387 WAS DISORDERED IN THE STRUCTURE AND WAS THEREFORE NOT MODELLED.
Rfactor
Num. reflection
% reflection
Rfree
0.2131
483
4.7 %
Rwork
0.1821
-
-
obs
0.1835
10323
94.83 %
Solvent computation
Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 54.389 Å2 / ksol: 0.382 e/Å3
Displacement parameters
Biso mean: 42.4 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.6955 Å2
0 Å2
0 Å2
2-
-
14.2707 Å2
0 Å2
3-
-
-
-11.5752 Å2
Refinement step
Cycle: LAST / Resolution: 2.1→39.732 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
977
0
6
49
1032
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
1011
X-RAY DIFFRACTION
f_angle_d
1.011
1356
X-RAY DIFFRACTION
f_dihedral_angle_d
14.77
388
X-RAY DIFFRACTION
f_chiral_restr
0.068
145
X-RAY DIFFRACTION
f_plane_restr
0.005
169
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.1003-2.4041
0.2266
169
0.1988
3213
X-RAY DIFFRACTION
95
2.4041-3.0288
0.2284
161
0.1828
3256
X-RAY DIFFRACTION
95
3.0288-39.7393
0.203
153
0.178
3371
X-RAY DIFFRACTION
95
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
4.1069
1.3925
0.0424
0.6937
1.047
6.5276
-0.4317
-0.3151
0.3691
0.1144
0.023
0.2141
-0.6568
-1.081
0.5109
0.2492
0.0844
-0.046
0.2654
-0.0671
0.3207
-5.8275
-13.4135
-16.6145
2
8.1204
-4.0778
1.4552
5.9013
-3.8921
2.8824
0.3538
-0.2295
-1.8316
-0.3716
-0.9264
0.0664
2.111
-0.5337
0.3366
0.6782
-0.2188
0.1663
0.4543
0.075
0.7415
-6.3319
-27.4055
-15.4295
3
4.8852
0.7174
0.0681
1.4696
0.2347
4.3218
-0.0039
-0.1315
0.2546
0.2094
-0.2403
0.4932
-0.1494
-1.9324
0.1017
0.2293
0.0568
0.0766
0.6514
-0.0541
0.3734
-12.8374
-14.5609
-14.2879
4
6.3339
1.6919
-3.157
1.9312
-0.5674
8.1702
0.0343
-0.6403
-0.0606
0.3374
-0.1453
-0.0129
0.8145
0.2764
0.3765
0.3187
-0.0057
0.0331
0.2105
0.0385
0.2308
0.9335
-21.2398
-6.4586
5
4.6543
1.2119
-0.965
2.5593
-2.4312
3.0411
-0.6402
-0.3547
-1.1004
0.1143
-0.4228
-0.5651
1.3049
-0.4451
0.7014
0.4501
-0.078
0.0888
0.2877
0.0064
0.442
-2.9206
-24.5193
-8.2451
6
3.4124
0.3504
-0.1293
5.3719
1.8472
7.7126
-0.0267
-0.0923
0.3799
0.1798
-0.1944
-0.0575
-0.6474
0.0938
0.1437
0.2319
0.0174
-0.032
0.1491
0.0059
0.2474
2.8426
-9.3157
-9.2299
7
6.0179
0.5997
-5.0247
5.318
1.494
4.9306
0.2595
0.3609
0.2085
-0.4409
0.4111
-1.1615
0.3015
2.2999
0.0551
0.1468
-0.014
0.0449
1.1089
-0.211
0.8597
15.4018
-12.9522
-14.9308
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESID370:378)
2
X-RAY DIFFRACTION
2
(CHAINAANDRESID379:390)
3
X-RAY DIFFRACTION
3
(CHAINAANDRESID391:418)
4
X-RAY DIFFRACTION
4
(CHAINAANDRESID419:447)
5
X-RAY DIFFRACTION
5
(CHAINAANDRESID448:454)
6
X-RAY DIFFRACTION
6
(CHAINAANDRESID455:489)
7
X-RAY DIFFRACTION
7
(CHAINAANDRESID490:497)
+
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