Resolution: 1.9→55.21 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.955 / SU B: 7.827 / SU ML: 0.106 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.112 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20649
2023
5.3 %
RANDOM
Rwork
0.16952
-
-
-
all
0.17145
36355
-
-
obs
0.17145
36355
99.27 %
-
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: 59.447 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-3.38 Å2
0 Å2
0 Å2
2-
-
-3.38 Å2
0 Å2
3-
-
-
6.75 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→55.21 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2674
0
46
144
2864
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.02
2777
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
2597
X-RAY DIFFRACTION
r_angle_refined_deg
1.866
1.982
3780
X-RAY DIFFRACTION
r_angle_other_deg
0.907
3.003
5942
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.891
5
340
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.531
24.724
127
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.84
15
445
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.022
15
12
X-RAY DIFFRACTION
r_chiral_restr
0.104
0.2
423
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
3147
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
641
X-RAY DIFFRACTION
r_mcbond_it
2.769
3.351
1363
X-RAY DIFFRACTION
r_mcbond_other
2.753
3.349
1362
X-RAY DIFFRACTION
r_mcangle_it
4.002
5.001
1702
X-RAY DIFFRACTION
r_mcangle_other
4.004
5.002
1703
X-RAY DIFFRACTION
r_scbond_it
3.895
3.635
1413
X-RAY DIFFRACTION
r_scbond_other
3.892
3.635
1413
X-RAY DIFFRACTION
r_scangle_other
5.599
5.343
2079
X-RAY DIFFRACTION
r_long_range_B_refined
8.145
28.176
3394
X-RAY DIFFRACTION
r_long_range_B_other
8.144
28.187
3395
LS refinement shell
Resolution: 1.9→1.949 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.341
149
-
Rwork
0.305
2615
-
obs
-
2764
98.57 %
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
12.9584
8.8388
-8.527
9.4133
-4.3547
10.6279
-0.322
0.7171
-0.2567
-0.5678
0.1597
0.5492
0.5452
-0.9058
0.1623
0.2145
-0.1289
-0.1405
0.3786
-0.0202
0.242
2.7001
80.6299
9.5944
2
9.3974
-0.2436
-0.6929
0.0083
0.0173
0.0539
0.0771
-0.1994
0.3742
-0.0163
-0.0175
0.0001
-0.0044
0.0085
-0.0595
0.4918
0.0205
-0.0116
0.3857
0.0237
0.3657
14.4804
90.7021
-3.267
3
6.457
0.1679
-4.5967
3.0632
-0.0591
5.5918
-0.0451
0.6236
-0.1299
-0.5035
0.1901
0.6161
0.1112
-0.6489
-0.145
0.1282
-0.1024
-0.0991
0.1788
0.0286
0.1579
5.7461
82.5873
14.6637
4
4.1573
-0.1597
-1.4289
2.7741
-0.543
2.0455
-0.0549
0.1492
-0.0862
-0.1719
0.1169
0.342
0.1285
-0.2252
-0.062
0.0419
-0.0389
-0.0171
0.0439
0.0105
0.0441
12.785
85.6806
19.2192
5
4.0845
-0.9081
-0.0057
4.4985
-2.3148
3.9067
-0.0347
-0.4211
0.0004
0.4396
-0.0079
0.081
0.0308
0.3443
0.0426
0.0983
-0.0108
0.0504
0.2135
0.0096
0.0614
9.9005
81.907
35.9589
6
6.1562
-2.2261
1.0566
4.547
-2.2935
2.5772
0
-0.3633
-0.5141
0.2608
-0.2425
-0.1494
0.4035
0.4563
0.2424
0.2575
0.0538
0.0909
0.3842
0.1428
0.23
11.4467
71.1202
41.921
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
F
13 - 29
2
X-RAY DIFFRACTION
2
F
30 - 36
3
X-RAY DIFFRACTION
3
F
37 - 76
4
X-RAY DIFFRACTION
4
F
77 - 178
5
X-RAY DIFFRACTION
5
F
179 - 253
6
X-RAY DIFFRACTION
6
F
254 - 350
+
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