Resolution: 2.95→49.48 Å / SU ML: 0.48 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 43.26 Details: THERE ARE SOME UNKNOWN DENSITIES LOCATED AT THE END OF THE SIDE CHAIN OF SER152, WHICH MIGHT BE PHOSPHORYLATION BUT NOT CHEMICALLY CONFIRMED YET. THEY HAVE NOT BEEN MODELLED; DUE TO LACK OF ...Details: THERE ARE SOME UNKNOWN DENSITIES LOCATED AT THE END OF THE SIDE CHAIN OF SER152, WHICH MIGHT BE PHOSPHORYLATION BUT NOT CHEMICALLY CONFIRMED YET. THEY HAVE NOT BEEN MODELLED; DUE TO LACK OF DENSITIES, LAST TWO C AND S ATOMS IN THE TAIL OF THE LIGAND 8D0 HAS BEEN DELETED DURING THE FINAL REFINEMENT.
Rfactor
Num. reflection
% reflection
Rfree
0.2742
618
4.64 %
Rwork
0.2548
-
-
obs
0.2557
13329
88.21 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement step
Cycle: LAST / Resolution: 2.95→49.48 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3314
0
95
1
3410
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.002
3491
X-RAY DIFFRACTION
f_angle_d
0.484
4764
X-RAY DIFFRACTION
f_dihedral_angle_d
15.503
2016
X-RAY DIFFRACTION
f_chiral_restr
0.036
561
X-RAY DIFFRACTION
f_plane_restr
0.003
600
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.95-3.2468
0.4094
127
0.3858
2770
X-RAY DIFFRACTION
78
3.2468-3.7165
0.3998
159
0.3197
3046
X-RAY DIFFRACTION
86
3.7165-4.6819
0.2671
155
0.2665
3282
X-RAY DIFFRACTION
92
4.6819-49.4866
0.242
177
0.2249
3613
X-RAY DIFFRACTION
96
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
5.2421
1.0127
0.331
1.1492
0.3575
2.9624
0.2469
0.3485
0.0282
0.0083
0.1019
0.3089
0.1342
-0.2645
-0.307
0.4816
0.067
-0.0421
0.3626
-0.021
0.764
-46.5828
-149.0927
305.7149
2
8.3074
-4.1474
2.7337
7.224
-4.6072
5.4565
-0.4097
-0.1339
0.3508
1.0589
0.0256
-0.4847
-0.4268
-0.1613
0.4333
0.8387
-0.04
0.055
0.6905
-0.0071
1.5988
-35.983
-118.941
259.68
3
2.772
0.5375
1.3216
2.1089
2.9628
4.3409
-0.2097
0.0659
0.2704
0.3455
-0.1191
1.0514
-0.622
0.1866
0.3059
0.7203
-0.0255
0.1857
0.625
-0.0245
0.889
-41.886
-126.754
276.328
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A' and (resid102through306 )
2
X-RAY DIFFRACTION
2
chain 'A' and (resid307through335 )
3
X-RAY DIFFRACTION
3
chain 'A' and (resid336through536 )
+
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