Resolution: 2.11→46.55 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.958 / SU B: 10.618 / SU ML: 0.126 / Cross valid method: THROUGHOUT / σ(F): 1 / ESU R: 0.174 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT' U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21364
7228
5 %
RANDOM
Rwork
0.19459
-
-
-
obs
0.19556
136789
99.71 %
-
all
-
144443
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 48.669 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.21 Å2
-0 Å2
-4.19 Å2
2-
-
-3.37 Å2
0 Å2
3-
-
-
0.4 Å2
Refinement step
Cycle: LAST / Resolution: 2.11→46.55 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
13404
0
0
605
14009
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.005
0.02
13751
X-RAY DIFFRACTION
r_angle_refined_deg
0.949
1.957
18646
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.244
5
1684
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.757
23.981
623
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.674
15
2261
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
6.502
15
60
X-RAY DIFFRACTION
r_chiral_restr
0.066
0.2
2071
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
10458
LS refinement shell
Resolution: 2.11→2.165 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.319
542
-
Rwork
0.302
9743
-
obs
-
-
97.65 %
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
1.133
-0.7443
0.2939
1.8074
-0.4029
0.8327
0.0016
-0.0149
-0.0153
-0.0099
-0.0222
0.0087
-0.0877
0.0059
0.0206
0.0707
-0.0177
0.0893
0.1862
-0.0302
0.148
6.5953
36.511
64.9383
2
1.6081
-0.1636
1.0677
1.1252
-0.0554
1.8011
-0.0802
0.1649
0.1084
-0.1064
0.0295
-0.0748
-0.1814
0.2133
0.0506
0.1148
-0.0539
0.0896
0.2353
-0.003
0.1009
9.0941
48.5105
41.6369
3
1.519
0.5397
1.1556
1.5882
0.6657
2.1456
-0.1683
-0.1536
0.203
-0.2194
-0.0289
0.2659
-0.3041
-0.2133
0.1972
0.1287
0.0667
-0.0135
0.185
0.0031
0.119
-19.2984
46.5608
23.1823
4
1.3842
0.992
0.6661
3.215
0.738
1.7926
-0.2034
0.0633
0.0253
-0.501
0.1819
0.0873
-0.2672
0.0799
0.0215
0.2321
-0.0444
0.0114
0.1258
0.0437
0.0609
-16.1131
32.3907
0.9694
5
0.784
0.3437
0.3774
3.3362
0.1141
1.1586
-0.0892
0.0287
0.0925
-0.1791
0.0192
0.4536
-0.003
-0.0585
0.07
0.1211
-0.0184
-0.008
0.1304
-0.0082
0.1821
-32.0842
2.6509
0.8616
6
1.0165
-0.5355
0.4659
2.1804
-0.385
1.3218
0.0323
0.1032
-0.0235
-0.0905
0.0699
0.0331
0.0161
0.1114
-0.1023
0.1321
0.0052
0.0234
0.1943
-0.0298
0.071
-14.841
-17.7491
0.8299
7
1.292
-0.2677
0.7751
1.3491
-0.346
2.3182
0.0642
-0.0963
-0.103
-0.1604
0.0534
0.2193
0.1938
-0.1299
-0.1176
0.1043
0.0072
0.0251
0.1784
0.0097
0.1258
-13.0093
-35.0734
29.5013
8
1.0703
0.2231
0.9774
0.9644
0.3127
2.5552
0.0567
0.0528
-0.1051
-0.1305
0.0232
-0.1334
0.0745
0.1107
-0.0798
0.0834
0.0489
0.0772
0.1567
-0.0202
0.1617
10.8922
-32.6327
41.0893
9
0.9308
0.2383
0.2998
3.1963
0.5692
1.2238
0.0705
-0.0965
-0.0021
0.1771
-0.0228
-0.1456
0.0566
-0.073
-0.0477
0.0505
-0.0188
0.0459
0.1679
0.0165
0.1465
10.7086
-13.685
69.1868
10
0.9094
-0.0831
0.1086
3.2664
0.105
0.9237
-0.0021
0.0055
-0.013
0.0516
-0.0272
-0.5676
0.0181
0.0609
0.0293
0.0186
-0.0003
0.0486
0.1326
0.0127
0.286
25.3711
8.3094
67.5752
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
0 - 170
2
X-RAY DIFFRACTION
2
B
0 - 170
3
X-RAY DIFFRACTION
3
C
1 - 168
4
X-RAY DIFFRACTION
4
D
0 - 170
5
X-RAY DIFFRACTION
5
E
1 - 167
6
X-RAY DIFFRACTION
6
F
0 - 169
7
X-RAY DIFFRACTION
7
G
1 - 167
8
X-RAY DIFFRACTION
8
H
0 - 169
9
X-RAY DIFFRACTION
9
I
1 - 169
10
X-RAY DIFFRACTION
10
J
0 - 169
+
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