Resolution: 1.8→67.1 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.907 / SU B: 5.779 / SU ML: 0.09 Isotropic thermal model: Isotropic with TLS groups assigned for each protein chain. Cross valid method: THROUGHOUT / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24207
1073
5.1 %
RANDOM
Rwork
0.19383
-
-
-
all
0.1963
20844
-
-
obs
0.1963
20844
92.5 %
-
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: 28.9 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.92 Å2
0 Å2
0 Å2
2-
-
2.34 Å2
0 Å2
3-
-
-
-1.42 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→67.1 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1738
0
23
156
1917
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
1764
X-RAY DIFFRACTION
r_angle_refined_deg
1.206
1.992
2367
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.345
5
217
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.284
27.436
78
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.451
15
368
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.066
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.082
0.2
281
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1248
X-RAY DIFFRACTION
r_nbd_refined
0.196
0.2
896
X-RAY DIFFRACTION
r_nbtor_refined
0.292
0.2
1232
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.164
0.2
123
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.146
0.2
41
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.202
0.2
15
X-RAY DIFFRACTION
r_mcbond_it
0.733
1.5
1148
X-RAY DIFFRACTION
r_mcangle_it
1.094
2
1777
X-RAY DIFFRACTION
r_scbond_it
2.072
3
700
X-RAY DIFFRACTION
r_scangle_it
3.285
4.5
590
LS refinement shell
Resolution: 1.802→1.849 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.327
60
-
Rwork
0.276
1110
-
obs
-
1170
73.4 %
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
8.1589
8.2506
-4.4435
10.8117
-4.9555
4.3362
0.1757
-0.1551
0.0336
0.0177
-0.1514
-0.096
-0.1945
0.2378
-0.0243
-0.1714
0.0188
-0.0122
-0.1732
-0.0212
-0.239
7.416
10.56
15.013
2
5.9033
8.4716
-1.7039
20.8119
-3.8999
3.2654
0.0038
-0.0604
-0.0609
0.1257
-0.0352
-0.577
-0.2734
0.2944
0.0314
-0.2077
-0.0172
-0.0062
-0.061
-0.0112
-0.192
13.688
13.706
22.768
3
5.4351
4.9586
-4.2055
9.1679
-6.4006
6.128
-0.0384
0.3726
0.3466
-0.2542
0.3023
0.1582
-0.0778
-0.3833
-0.264
-0.1532
0.0371
-0.0072
-0.1721
-0.0159
-0.1866
-0.583
15.616
14.64
4
9.7347
7.6677
-5.5919
7.8955
-4.7527
4.7832
0.0097
0.2029
0.1203
-0.1727
0.1413
0.0939
-0.1032
-0.1304
-0.151
-0.096
0.0291
-0.0209
-0.1784
-0.0067
-0.2254
4.826
11.485
6.853
5
4.1031
6.59
-3.0488
15.4387
-6.5541
4.3458
0.0556
-0.0618
0.2319
-0.0361
0.0849
0.2012
-0.1846
0.0694
-0.1405
-0.2063
0.0122
-0.0067
-0.1587
-0.03
-0.208
4.416
12.21
24.43
6
4.1569
2.767
-2.701
15.7629
-11.392
11.905
0.1463
-0.0278
0.5222
0.1625
-0.0844
-0.0636
-0.5091
-0.1555
-0.0619
-0.1551
0.0405
0.0277
-0.1604
-0.038
-0.0864
-3.051
21.216
20.84
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
3 - 42
2
X-RAY DIFFRACTION
2
A
48 - 80
3
X-RAY DIFFRACTION
3
B
2 - 45
4
X-RAY DIFFRACTION
4
B
46 - 80
5
X-RAY DIFFRACTION
5
C
1 - 39
6
X-RAY DIFFRACTION
6
C
50 - 80
+
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