Resolution: 1.96→45.47 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.939 / SU B: 6.75 / SU ML: 0.1 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 2 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IN REFINEMENT BUT NOT OUTPUT TO PDB
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22301
2733
5.1 %
RANDOM
Rwork
0.16847
-
-
-
obs
0.17124
51027
99.8 %
-
all
-
53760
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 24.429 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.83 Å2
0.42 Å2
0 Å2
2-
-
0.83 Å2
0 Å2
3-
-
-
-1.25 Å2
Refine analyze
Luzzati coordinate error obs: 0.209 Å
Refinement step
Cycle: LAST / Resolution: 1.96→45.47 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4857
0
177
496
5530
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
5174
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3578
X-RAY DIFFRACTION
r_angle_refined_deg
1.561
1.974
6958
X-RAY DIFFRACTION
r_angle_other_deg
0.975
3.002
8631
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.32
5
628
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.943
24.486
243
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.573
15
885
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.193
15
29
X-RAY DIFFRACTION
r_chiral_restr
0.099
0.2
732
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
5664
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1011
X-RAY DIFFRACTION
r_mcbond_it
2.974
3
3065
X-RAY DIFFRACTION
r_mcbond_other
0.96
3
1257
X-RAY DIFFRACTION
r_mcangle_it
4.46
5
4906
X-RAY DIFFRACTION
r_scbond_it
7.176
8
2109
X-RAY DIFFRACTION
r_scangle_it
9.781
11
2043
LS refinement shell
Resolution: 1.96→2.011 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.331
189
-
Rwork
0.26
3713
-
obs
-
-
99.95 %
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
0.6154
0.2728
0.9297
1.5259
0.5605
1.4236
-0.0708
0.0933
0.013
-0.1267
0.0672
0.0778
-0.0873
0.134
0.0036
0.0459
-0.0325
-0.0214
0.1222
0.0207
0.0703
-15.1852
62.5876
5.9993
2
0.3274
0.2236
-0.0331
0.49
-0.0056
0.0083
0.0143
-0.0532
0.015
-0.0076
0.0002
0.0336
-0.0104
0.019
-0.0145
0.0527
-0.0229
-0.0022
0.1237
-0.0063
0.0604
-11.0062
46.6921
12.2453
3
0.8524
0.3778
0.3943
1.5409
0.4074
1.871
0.0848
0.0068
-0.0081
0.1104
-0.0368
0.0393
0.1065
-0.04
-0.0479
0.0545
-0.0442
0.0106
0.1156
0.0302
0.0454
-18.0838
32.8229
23.0042
4
0.1589
-0.1028
-0.1739
0.4735
-0.0488
1.3515
-0.0026
0.0108
-0.0958
-0.0245
0.052
0.0494
0.0849
-0.0271
-0.0494
0.0585
-0.0345
-0.0219
0.0758
0.0122
0.0885
-21.4552
26.8042
6.5423
5
0.3125
0.5625
0.2349
1.1907
0.7206
0.6901
-0.0128
-0.0108
0.0067
0.0329
-0.0364
0.0321
0.0545
-0.0333
0.0492
0.0532
0.0004
0.0069
0.1126
0.0224
0.0689
-43.9166
57.4763
-12.1713
6
0.2931
-0.0851
-0.1885
0.5094
-0.3877
0.537
-0.0473
-0.0536
0.0109
-0.0207
0.066
0.0325
0.0485
-0.0165
-0.0187
0.0585
0.0171
-0.003
0.1239
0.0168
0.0615
-37.8672
60.1561
3.2839
7
2.8243
0.2908
-1.4026
0.8545
-0.2948
0.767
-0.0031
-0.2049
0.395
-0.0556
0.1127
0.0787
-0.0145
0.0483
-0.1097
0.0653
0.0625
-0.0457
0.129
-0.0473
0.1972
-47.0842
73.5274
12.7608
8
0.5921
-0.0635
-0.4947
1.3808
0.0431
0.525
-0.0951
-0.3408
-0.0774
0.0099
0.0059
0.0253
0.0353
0.1797
0.0892
0.0677
0.0929
0.018
0.2971
0.0199
0.0216
-47.9302
56.9116
21.5462
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
B
-14 - 214
2
X-RAY DIFFRACTION
2
B
215 - 347
3
X-RAY DIFFRACTION
3
B
348 - 390
4
X-RAY DIFFRACTION
4
B
391 - 485
5
X-RAY DIFFRACTION
5
A
-10 - 226
6
X-RAY DIFFRACTION
6
A
227 - 347
7
X-RAY DIFFRACTION
7
A
348 - 378
8
X-RAY DIFFRACTION
8
A
379 - 484
+
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