Method to determine structure: SAD / Resolution: 2.64→27.49 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.955 / SU B: 28.814 / SU ML: 0.255 / Cross valid method: THROUGHOUT / ESU R: 0.604 / ESU R Free: 0.309 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24916
631
10 %
RANDOM
Rwork
0.21157
-
-
-
obs
0.21527
5671
98.64 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: MASK
Displacement parameters
Biso mean: 89.726 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.43 Å2
-0.72 Å2
0 Å2
2-
-
-1.43 Å2
-0 Å2
3-
-
-
4.65 Å2
Refinement step
Cycle: LAST / Resolution: 2.64→27.49 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1140
0
5
6
1151
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.018
1164
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1104
X-RAY DIFFRACTION
r_angle_refined_deg
1.012
1.867
1568
X-RAY DIFFRACTION
r_angle_other_deg
1.008
2.752
2536
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.332
5
136
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.308
21.944
72
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.326
15
216
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.466
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.053
0.2
176
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
1290
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
282
X-RAY DIFFRACTION
r_mcbond_it
0.756
6.63
550
X-RAY DIFFRACTION
r_mcbond_other
0.751
6.631
549
X-RAY DIFFRACTION
r_mcangle_it
1.255
9.945
684
X-RAY DIFFRACTION
r_mcangle_other
1.256
9.945
685
X-RAY DIFFRACTION
r_scbond_it
0.777
6.776
614
X-RAY DIFFRACTION
r_scbond_other
0.777
6.714
610
X-RAY DIFFRACTION
r_scangle_other
1.314
10.038
879
X-RAY DIFFRACTION
r_long_range_B_refined
5.875
77.22
1320
X-RAY DIFFRACTION
r_long_range_B_other
5.873
77.234
1321
LS refinement shell
Resolution: 2.643→2.711 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.45
39
-
Rwork
0.382
377
-
obs
-
-
87.76 %
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
5.6524
0.2816
2.0163
9.1471
-3.0896
7.0825
0.0792
-0.1019
0.2329
0.6746
0.0583
0.5013
-0.692
0.3309
-0.1375
0.1696
0.0218
0.0081
0.0721
-0.0282
0.0626
-21.438
-19.996
0.431
2
8.5484
-0.8724
5.0523
6.4635
-0.5987
8.2258
0.1352
-0.2384
-0.4353
0.2488
0.2557
-0.0359
-0.591
-0.1746
-0.3909
0.1026
0.0357
0.0043
0.1624
-0.0049
0.0282
-8.617
-28.009
15.407
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
621 - 689
2
X-RAY DIFFRACTION
2
B
621 - 689
+
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