Resolution: 2.2→38.37 Å / Phase error: 26.71 / Stereochemistry target values: TWIN_LSQ_F Details: DATA ARE PSEUDOMEROHEDRALLY TWINNED. REFINED AGAINST A TWIN TARGET IN PHENIX.
Rfactor
Num. reflection
% reflection
Rfree
0.227
774
5.15 %
Rwork
0.169
-
-
obs
0.172
15036
95.87 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 58.68 Å2 / ksol: 0.36 e/Å3
Displacement parameters
Biso mean: 50.24 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.2216 Å2
0 Å2
0 Å2
2-
-
6.128 Å2
0 Å2
3-
-
-
-7.8775 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→38.37 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2032
0
0
91
2123
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
2055
X-RAY DIFFRACTION
f_angle_d
0.813
2775
X-RAY DIFFRACTION
f_dihedral_angle_d
13.686
745
X-RAY DIFFRACTION
f_chiral_restr
0.053
341
X-RAY DIFFRACTION
f_plane_restr
0.002
352
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2002-2.3003
0.3255
80
0.2748
1694
X-RAY DIFFRACTION
98
2.3003-2.4215
0.2876
92
0.2493
1729
X-RAY DIFFRACTION
98
2.4215-2.5732
0.2642
99
0.2244
1745
X-RAY DIFFRACTION
98
2.5732-2.7719
0.2896
87
0.2304
1778
X-RAY DIFFRACTION
98
2.7719-3.0507
0.2602
106
0.2005
1791
X-RAY DIFFRACTION
98
3.0507-3.4919
0.2458
72
0.1692
1829
X-RAY DIFFRACTION
98
3.4919-4.3984
0.1754
103
0.1224
1842
X-RAY DIFFRACTION
98
4.3984-38.3727
0.2026
106
0.1315
1883
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
0.7015
-0.3881
-0.5297
0.428
0.1113
0.4225
-0.1805
0.3644
-0.0425
-0.3215
-0.0038
0.1246
-0.2081
-0.2794
0.1617
0.3054
-0.0538
-0.0862
0.3691
0.012
0.1541
-13.6974
1.5639
-31.8908
2
1.8708
-1.7973
1.2125
0.9207
-0.8322
1.9346
-0.4102
-0.3006
0.4869
0.1764
0.077
0.106
-0.3794
-0.7509
0.3485
0.4595
0.1916
-0.1544
0.4422
-0.0219
0.455
-14.8439
16.3858
-23.813
3
1.782
0.1176
-0.2311
1.1423
0.4077
-2.3723
-0.3863
0.5541
0.0841
-0.6175
0.3334
0.1728
0.0028
0.0232
0.0017
0.4649
-0.1338
-0.0877
0.3406
0.0247
0.1435
-9.0136
5.2708
-32.5221
4
1.0874
-0.5361
-0.1682
0.6572
-0.2235
1.1958
-0.0644
0.0053
0.287
0.139
-0.0509
-0.2155
-0.2441
0.0512
0.126
0.1911
-0.0169
-0.0361
0.1593
-0.0189
0.2636
-0.9722
13.7304
0.8492
5
2.8118
-0.9518
-1.0295
0.7878
-0.219
0.7556
0.1179
0.3335
-0.0817
0.1718
-0.0264
0.2397
-0.2512
-0.3362
-0.1106
0.2044
0.0911
-0.0134
0.196
-0.0554
0.3749
-16.0795
15.1114
-6.9814
6
0.7862
-0.4111
0.1444
1.4616
-0.0873
0.7542
-0.0828
0.0371
0.0339
0.1942
-0.0017
0.2156
-0.0578
0.09
0.0576
0.203
-0.0068
0.0359
0.2073
-0.0357
0.192
-5.0518
9.0678
1.5536
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINBANDRESID5:48
2
X-RAY DIFFRACTION
2
CHAINBANDRESID49:78
3
X-RAY DIFFRACTION
3
CHAINBANDRESID79:138
4
X-RAY DIFFRACTION
4
CHAINAANDRESID5:48
5
X-RAY DIFFRACTION
5
CHAINAANDRESID49:78
6
X-RAY DIFFRACTION
6
CHAINAANDRESID79:138
+
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