Resolution: 1.99→37.69 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.949 / SU B: 11.147 / SU ML: 0.143 / Cross valid method: THROUGHOUT / ESU R: 0.194 / ESU R Free: 0.169 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
0.25629
714
4.8 %
RANDOM
Rwork
0.22708
-
-
-
obs
0.22843
14178
92.88 %
-
Solvent computation
Ion probe radii: 1 Å / Shrinkage radii: 1 Å / VDW probe radii: 1.3 Å
Displacement parameters
Biso mean: 65.871 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.38 Å2
0 Å2
0 Å2
2-
-
-0.38 Å2
0 Å2
3-
-
-
0.76 Å2
Refinement step
Cycle: LAST / Resolution: 1.99→37.69 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1416
0
0
21
1437
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.019
1451
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1337
X-RAY DIFFRACTION
r_angle_refined_deg
1.285
1.877
1973
X-RAY DIFFRACTION
r_angle_other_deg
1.098
2.938
3112
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.363
5
178
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.549
24.857
70
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.799
15
243
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.607
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.081
0.2
212
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1618
X-RAY DIFFRACTION
r_gen_planes_other
0.003
0.02
283
X-RAY DIFFRACTION
r_mcbond_it
1.309
4.199
715
X-RAY DIFFRACTION
r_mcbond_other
1.308
4.196
714
X-RAY DIFFRACTION
r_mcangle_it
2.06
6.289
892
X-RAY DIFFRACTION
r_mcangle_other
2.059
6.293
893
X-RAY DIFFRACTION
r_scbond_it
1.41
4.452
736
X-RAY DIFFRACTION
r_scbond_other
1.41
4.445
734
X-RAY DIFFRACTION
r_scangle_other
2.271
6.589
1081
X-RAY DIFFRACTION
r_long_range_B_refined
3.7
49.422
1608
X-RAY DIFFRACTION
r_long_range_B_other
3.692
49.353
1606
LS refinement shell
Resolution: 1.99→2.039 Å
Rfactor
Num. reflection
% reflection
Rfree
0.279
59
-
Rwork
0.22
1098
-
obs
-
-
100 %
Refinement TLS params.
Method: refined / Origin x: 8.909 Å / Origin y: -25.161 Å / Origin z: -9.228 Å
11
12
13
21
22
23
31
32
33
T
0.2582 Å2
-0.0721 Å2
0.0417 Å2
-
0.0881 Å2
0.0033 Å2
-
-
0.0959 Å2
L
2.3064 °2
-1.3274 °2
-0.3753 °2
-
2.6927 °2
0.22 °2
-
-
3.3151 °2
S
0.2043 Å °
0.0178 Å °
0.1143 Å °
-0.1707 Å °
-0.0211 Å °
0.1776 Å °
-0.5548 Å °
-0.2117 Å °
-0.1832 Å °
+
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