SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Resolution: 2.15→33.76 Å / SU ML: 0.34 / σ(F): 1.37 / Phase error: 21.33 / Stereochemistry target values: ML Details: THERE IS DIFFERENCE FO-FC DENSITY AT THE ACTIVE SITE. THE IDENTITY OF THE BOUND LIGAND IS NOT KNOWN, AND HENCE NOT MODELLED.
Rfactor
Num. reflection
% reflection
Rfree
0.2115
1582
5.1 %
Rwork
0.1754
-
-
obs
0.1773
31106
99.76 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 48.96 Å2 / ksol: 0.361 e/Å3
Displacement parameters
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: 2.15→33.76 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2900
0
80
168
3148
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
3057
X-RAY DIFFRACTION
f_angle_d
1.029
4143
X-RAY DIFFRACTION
f_dihedral_angle_d
16.64
1080
X-RAY DIFFRACTION
f_chiral_restr
0.066
465
X-RAY DIFFRACTION
f_plane_restr
0.004
525
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.1503-2.2197
0.328
156
0.2691
2631
X-RAY DIFFRACTION
100
2.2197-2.299
0.2869
146
0.2399
2668
X-RAY DIFFRACTION
100
2.299-2.391
0.2474
143
0.2107
2646
X-RAY DIFFRACTION
100
2.391-2.4998
0.2593
138
0.1982
2708
X-RAY DIFFRACTION
100
2.4998-2.6316
0.2409
149
0.1927
2641
X-RAY DIFFRACTION
100
2.6316-2.7964
0.2751
144
0.1871
2688
X-RAY DIFFRACTION
100
2.7964-3.0121
0.2123
134
0.195
2692
X-RAY DIFFRACTION
100
3.0121-3.315
0.2205
139
0.1802
2672
X-RAY DIFFRACTION
100
3.315-3.7942
0.2213
148
0.1602
2720
X-RAY DIFFRACTION
100
3.7942-4.7781
0.1624
149
0.1308
2701
X-RAY DIFFRACTION
100
4.7781-33.7643
0.1527
136
0.1554
2757
X-RAY DIFFRACTION
98
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
1.4555
0.2417
0.8728
0.4391
-0.1071
1.3186
-0.0921
0.2359
0.3245
-0.2049
-0.1259
0.0372
-0.023
0.2467
0.2063
0.3361
0.024
-0.1276
0.3773
-0.0234
0.4165
55.9627
45.9359
10.7862
2
0.5633
-0.3441
0.3365
0.4123
-0.0113
0.3786
-0.274
-0.2274
0.4899
0.0194
-0.0365
0.4017
-0.109
-0.2589
0.1925
0.3909
0.0138
-0.2953
0.4383
-0.0262
0.6234
43.0771
51.7621
9.4966
3
2.4023
0.0659
-0.2279
0.5543
0.0359
1.335
-0.04
-0.1675
0.5269
-0.0431
-0.0506
0.2734
-0.0291
0.0487
0.073
0.2624
0.0112
-0.0836
0.3275
-0.0575
0.431
57.6049
47.3959
19.5031
4
0.9471
-0.7723
-0.1569
1.0366
-0.2138
1.1713
0.0299
0.0993
0.3755
-0.1439
-0.1524
0.1087
0.1917
0.3366
0.1037
0.3029
0.0008
-0.099
0.3794
0.0025
0.4023
62.1103
47.4361
10.6387
5
0.5273
0.1733
0.1729
1.9142
-0.4071
0.8184
0.1159
-0.013
-0.0815
0.1635
-0.1526
-0.0229
-0.0901
0.0659
0.0413
0.2526
-0.0139
-0.0147
0.3333
-0.0674
0.3295
61.7209
37.8846
38.1178
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESID116:210)
2
X-RAY DIFFRACTION
2
(CHAINAANDRESID211:236)
3
X-RAY DIFFRACTION
3
(CHAINAANDRESID237:332)
4
X-RAY DIFFRACTION
4
(CHAINAANDRESID333:366)
5
X-RAY DIFFRACTION
5
(CHAINAANDRESID367:478)
+
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