Resolution: 2.8→30 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.933 / SU B: 14.051 / SU ML: 0.125 / Cross valid method: THROUGHOUT / ESU R: 0.273 / ESU R Free: 0.216 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20504
995
5.1 %
RANDOM
Rwork
0.17388
-
-
-
obs
0.17541
17956
99.74 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 58.14 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.21 Å2
1.1 Å2
0 Å2
2-
-
2.21 Å2
0 Å2
3-
-
-
-3.31 Å2
Refinement step
Cycle: LAST / Resolution: 2.8→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2494
0
5
45
2544
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.021
2570
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
0.999
1.934
3494
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.741
5
320
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.822
24.174
115
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.798
15
407
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.316
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.065
0.2
373
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
1966
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
1.203
4
1602
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.271
6
2582
X-RAY DIFFRACTION
r_scbond_it
2.353
6
968
X-RAY DIFFRACTION
r_scangle_it
3.691
10
912
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.8→2.872 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.288
75
-
Rwork
0.28
1298
-
obs
-
-
96.49 %
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
3.5185
-0.2932
0.1957
1.9285
-0.116
2.6253
0.0021
-0.1718
0.26
0.0847
0.0529
-0.102
-0.5548
0.0285
-0.055
0.1477
-0.0019
0.0359
0.0372
-0.0312
0.0912
59.134
47.786
47.345
2
4.2848
1.4925
3.1165
3.1858
5.4643
18.8774
-0.1117
-0.7243
0.8576
-0.0359
0.1212
0.2722
-1.428
-0.8901
-0.0096
0.3946
-0.0299
-0.0099
0.6031
-0.1817
0.4173
82.586
57.24
64.516
3
1.3042
0.8975
1.8492
0.6583
1.6882
14.5657
0.0218
-0.1168
0.1599
-0.0495
0.0283
0.0343
-0.7033
0.5584
-0.0501
0.1756
-0.1346
0.0489
0.4526
-0.111
0.2646
84.851
50.072
40.872
4
2.0245
1.9376
-2.6692
2.9637
-5.6
12.1268
0.2149
0.1055
0.1158
0.3829
-0.0198
0.061
-0.7594
-0.0297
-0.1951
0.2399
-0.0381
0.1026
0.3292
0.0438
0.2384
78.276
58.187
18.358
5
14.3712
-2.625
-9.0788
3.0408
-1.2636
12.3221
0.475
1.6897
0.4456
-0.4489
-0.0412
0.3184
-0.6313
-1.6414
-0.4338
0.3033
0.0163
-0.0563
0.5773
0.0493
0.2728
85.376
63.101
-7.27
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
161 - 316
2
X-RAY DIFFRACTION
2
R
34 - 89
3
X-RAY DIFFRACTION
3
R
90 - 116
4
X-RAY DIFFRACTION
4
R
117 - 172
5
X-RAY DIFFRACTION
5
R
173 - 199
+
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