SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Resolution: 2→45.292 Å / SU ML: 0.23 / σ(F): 1.35 / Phase error: 21.21 / Stereochemistry target values: ML Details: RESIDUES 171-176 OF CHAIN B, KNOWN AS LOOP 6, ARE DISORDERED.
Rfactor
Num. reflection
% reflection
Rfree
0.2242
1723
5.1 %
Rwork
0.1794
-
-
obs
0.1817
34083
99.41 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 30.4 Å2
Refinement step
Cycle: LAST / Resolution: 2→45.292 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3670
0
0
452
4122
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
3739
X-RAY DIFFRACTION
f_angle_d
1.024
5066
X-RAY DIFFRACTION
f_dihedral_angle_d
13.996
1351
X-RAY DIFFRACTION
f_chiral_restr
0.069
575
X-RAY DIFFRACTION
f_plane_restr
0.004
655
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2-2.0589
0.2816
144
0.2186
2659
X-RAY DIFFRACTION
100
2.0589-2.1253
0.2482
167
0.1933
2639
X-RAY DIFFRACTION
100
2.1253-2.2013
0.2453
135
0.1941
2690
X-RAY DIFFRACTION
100
2.2013-2.2894
0.2345
149
0.1891
2679
X-RAY DIFFRACTION
100
2.2894-2.3936
0.2473
134
0.1867
2670
X-RAY DIFFRACTION
100
2.3936-2.5198
0.2577
135
0.1906
2703
X-RAY DIFFRACTION
100
2.5198-2.6777
0.2762
134
0.1924
2671
X-RAY DIFFRACTION
100
2.6777-2.8844
0.2674
136
0.2012
2688
X-RAY DIFFRACTION
100
2.8844-3.1746
0.2292
136
0.1837
2733
X-RAY DIFFRACTION
100
3.1746-3.6338
0.2255
160
0.1675
2680
X-RAY DIFFRACTION
99
3.6338-4.5775
0.168
125
0.1511
2740
X-RAY DIFFRACTION
98
4.5775-45.304
0.1891
168
0.1747
2808
X-RAY DIFFRACTION
97
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
0.06
0.0179
-0.0083
0.0093
0.0044
0.05
0.043
-0.1141
-0.1176
0.0081
-0.0387
-0.0101
0.0321
-0.056
-0.0077
0.0356
-0.0412
-0.0158
0.0732
0.0318
0.0538
34.96
21.7372
98.7114
2
0.0002
0.0004
-0.0008
0.0036
0.0007
0.0015
-0.023
0.0166
0.0372
-0.0279
-0.007
-0.0234
-0.0338
0.0027
-0.0002
0.1314
-0.0253
0.037
0.0776
-0.0023
0.1647
42.5926
41.1404
94.8092
3
0.2353
0.0234
-0.0374
0.0473
-0.0687
0.1024
0.0645
0.1526
0.0417
0.0094
0.0195
0.0056
-0.0729
0.0867
0.2376
-0.0049
-0.0618
0.0367
0.1202
-0.0189
0.0526
50.078
28.7673
84.8692
4
0.0229
0.0087
0.0168
0.0252
0.0117
0.0634
-0.0119
0.0949
-0.116
0.0019
-0.0646
0.0049
0.0235
-0.0172
-0.1519
-0.0585
-0.0519
-0.0916
0.1091
-0.1452
0.1273
52.1559
16.9099
86.4397
5
0.0085
-0.0114
0.0097
0.0216
-0.0157
0.0138
0.0418
0.0053
-0.0981
0.0066
0.0491
-0.0319
0.0624
-0.0143
0.1316
0.0578
-0.0627
-0.0788
0.0857
-0.0054
0.2841
40.2324
11.1622
90.8101
6
0.0501
0.0628
-0.0347
0.1432
0.027
0.1942
-0.0422
-0.0046
0.0058
-0.1071
-0.0151
-0.0107
-0.13
-0.0864
-0.0755
0.1466
0.0911
-0.0355
0.1975
-0.1053
0.0511
25.5582
47.0196
99.7747
7
0.185
-0.0322
0.1409
0.0463
0.0195
0.1948
-0.1999
0.1441
0.2013
-0.0477
-0.1013
-0.0559
-0.3504
0.0422
-0.5895
0.3606
0.0294
-0.1896
0.1252
0.0455
-0.0233
24.6164
56.5074
86.2938
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAAND (RESID2THROUGH64 )
2
X-RAY DIFFRACTION
2
CHAINAAND (RESID65THROUGH85 )
3
X-RAY DIFFRACTION
3
CHAINAAND (RESID86THROUGH153 )
4
X-RAY DIFFRACTION
4
CHAINAAND (RESID154THROUGH216 )
5
X-RAY DIFFRACTION
5
CHAINAAND (RESID217THROUGH246 )
6
X-RAY DIFFRACTION
6
CHAINBAND (RESID4THROUGH72 )
7
X-RAY DIFFRACTION
7
CHAINBAND (RESID73THROUGH245 )
+
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