Resolution: 1.7→34.9 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.954 / SU B: 3.964 / SU ML: 0.06 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.103 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18563
3025
6.3 %
RANDOM
Rwork
0.15743
-
-
-
all
0.15918
45361
-
-
obs
0.15918
45361
93.02 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 18.446 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.45 Å2
0 Å2
-0.16 Å2
2-
-
-0.1 Å2
0 Å2
3-
-
-
-0.38 Å2
Refinement step
Cycle: LAST / Resolution: 1.7→34.9 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3860
0
15
344
4219
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
4185
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2950
X-RAY DIFFRACTION
r_angle_refined_deg
1.034
1.97
5721
X-RAY DIFFRACTION
r_angle_other_deg
0.818
3
7170
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.79
5
521
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.467
22.921
202
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.606
15
724
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.114
15
34
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
610
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
4641
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
910
X-RAY DIFFRACTION
r_mcbond_it
0.386
1.5
2452
X-RAY DIFFRACTION
r_mcbond_other
0.078
1.5
957
X-RAY DIFFRACTION
r_mcangle_it
0.765
2
4016
X-RAY DIFFRACTION
r_scbond_it
1.261
3
1733
X-RAY DIFFRACTION
r_scangle_it
2.136
4.5
1682
LS refinement shell
Resolution: 1.7→1.744 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.221
230
-
Rwork
0.184
3121
-
obs
-
3351
86.93 %
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
0.7957
-0.019
-0.0923
1.3802
0.5345
1.3398
0.0276
-0.0033
-0.0297
0.0039
-0.0025
-0.1409
0.0377
0.0782
-0.0251
0.0108
-0.0037
-0.0014
0.0101
0.0217
0.0132
12.1787
0.6903
28.4518
2
1.1084
-0.4098
-0.4642
1.1281
0.3763
1.133
-0.0011
0.0137
0.1008
0.0147
0.017
-0.0433
-0.0901
-0.0171
-0.0158
0.0118
-0.0014
-0.0177
0.0286
0.0094
0.0002
3.9229
15.2744
2.9079
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
4 - 239
2
X-RAY DIFFRACTION
2
B
7 - 239
+
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