Resolution: 2.69→63.393 Å / SU ML: 0.49 / σ(F): 1.38 / Phase error: 24.34 / Stereochemistry target values: ML Details: THERE IS A SLIGHT DISCREPANCY BETWEEN UNIQUE REFLECTIONS IN DATA COLLECTION AND REFINEMENT DUE TO THE USE OF SLIGHTLY DIFFERENT REFLECTION SELECTIONS IN EACH CASE, AND THE GENERATION OF A ...Details: THERE IS A SLIGHT DISCREPANCY BETWEEN UNIQUE REFLECTIONS IN DATA COLLECTION AND REFINEMENT DUE TO THE USE OF SLIGHTLY DIFFERENT REFLECTION SELECTIONS IN EACH CASE, AND THE GENERATION OF A COMPLETE REFLECTION SET FOR REFINEMENT.
Rfactor
Num. reflection
% reflection
Rfree
0.2492
2168
5.1 %
Rwork
0.2112
-
-
obs
0.2131
42676
88.47 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 36.654 Å2 / ksol: 0.331 e/Å3
Displacement parameters
Biso mean: 55.7 Å2
Baniso -1
Baniso -2
Baniso -3
1-
9.1143 Å2
-0 Å2
3.0569 Å2
2-
-
-3.8889 Å2
0 Å2
3-
-
-
-5.2254 Å2
Refinement step
Cycle: LAST / Resolution: 2.69→63.393 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6611
0
58
179
6848
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.014
6801
X-RAY DIFFRACTION
f_angle_d
1.532
9248
X-RAY DIFFRACTION
f_dihedral_angle_d
17.198
2410
X-RAY DIFFRACTION
f_chiral_restr
0.103
1058
X-RAY DIFFRACTION
f_plane_restr
0.006
1179
Refine LS restraints NCS
Ens-ID
Dom-ID
Auth asym-ID
Number
Refine-ID
Type
Rms dev position (Å)
1
1
A
1070
X-RAY DIFFRACTION
POSITIONAL
1
2
B
1070
X-RAY DIFFRACTION
POSITIONAL
0.131
1
3
C
1087
X-RAY DIFFRACTION
POSITIONAL
0.153
2
1
A
264
X-RAY DIFFRACTION
POSITIONAL
2
2
B
264
X-RAY DIFFRACTION
POSITIONAL
0.103
2
3
C
260
X-RAY DIFFRACTION
POSITIONAL
0.1
3
1
A
762
X-RAY DIFFRACTION
POSITIONAL
3
2
B
762
X-RAY DIFFRACTION
POSITIONAL
0.076
3
3
C
762
X-RAY DIFFRACTION
POSITIONAL
0.073
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6889-2.785
0.3355
206
0.2873
3651
X-RAY DIFFRACTION
81
2.785-2.8965
0.3008
210
0.2525
4191
X-RAY DIFFRACTION
91
2.8965-3.0283
0.3017
207
0.2332
4158
X-RAY DIFFRACTION
91
3.0283-3.188
0.2852
224
0.2251
4153
X-RAY DIFFRACTION
91
3.188-3.3877
0.2862
229
0.2091
4114
X-RAY DIFFRACTION
90
3.3877-3.6492
0.2183
233
0.1746
4097
X-RAY DIFFRACTION
90
3.6492-4.0164
0.2097
236
0.1757
4073
X-RAY DIFFRACTION
89
4.0164-4.5975
0.1851
198
0.1658
4073
X-RAY DIFFRACTION
89
4.5975-5.7917
0.1972
204
0.1742
4052
X-RAY DIFFRACTION
88
5.7917-63.4105
0.248
221
0.206
3946
X-RAY DIFFRACTION
85
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
0.4188
0.0255
0.3917
1.5558
1.0929
1.1745
0.1045
0.1683
0.0318
-0.3414
0.1663
-0.1671
-0.0597
0.1538
0.0194
0.3643
-0.0786
0.0809
0.0806
0.0238
0.1514
45.9103
8.794
23.8189
2
0.6669
-0.1168
-1.0065
0.1421
0.176
2.095
0.2882
0.1016
0.0335
-0.2628
-0.0908
-0.1024
-0.2334
-0.0634
-0.1532
0.6592
-0.1791
0.1023
0.2713
-0.0062
0.0654
53.538
-0.4188
-14.7129
3
3.6281
1.2017
-0.7567
1.1348
-1.1076
1.2245
-0.4058
-0.4982
-0.3188
-0.2277
0.0668
-0.1251
0.0483
0.3282
0.0695
0.4286
-0.043
0.0707
0.1277
-0.0369
0.1663
47.7177
-17.7529
6.2098
4
2.3354
1.1119
0.2307
0.7228
-0.1956
0.4416
-0.2284
0.1605
0.1579
-0.3676
0.1545
0.051
0.0001
0.0192
0.0857
0.3696
0.0178
-0.0634
0.1667
-0.0671
0.1891
21.6937
-26.2018
5.0903
5
0.7365
-0.284
0.4183
0.9834
0.0091
0.2557
0.0597
-0.0293
-0.068
-0.0611
-0.1532
0.0472
-0.0515
0.0559
0.0353
0.1839
0.007
0.0325
0.1565
-0.0347
0.1567
25.2695
-17.3593
26.4964
6
0.816
1.2501
0.5501
5.1093
1.13
1.9477
-0.2437
0.013
0.3841
-1.1282
-0.3101
1.1986
-0.2863
-0.2832
0.5171
0.464
0.106
-0.1904
0.1364
-0.0238
0.5989
23.9564
21.9568
26.0229
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAANDRESID35:195
2
X-RAY DIFFRACTION
2
CHAINAANDRESID196:319
3
X-RAY DIFFRACTION
3
CHAINBANDRESID37:158
4
X-RAY DIFFRACTION
4
CHAINBANDRESID159:319
5
X-RAY DIFFRACTION
5
CHAINCANDRESID35:189
6
X-RAY DIFFRACTION
6
CHAINCANDRESID190:319
+
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