Resolution: 1.75→24.8 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.951 / SU B: 3.123 / SU ML: 0.054 / Cross valid method: THROUGHOUT / ESU R: 0.105 / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS, ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19299
1523
5 %
RANDOM
Rwork
0.16122
-
-
-
obs
0.16285
28770
99 %
-
all
-
30293
-
-
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: 17.38 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.76 Å2
0 Å2
-0.62 Å2
2-
-
-0.62 Å2
0 Å2
3-
-
-
-0.39 Å2
Refinement step
Cycle: LAST / Resolution: 1.75→24.8 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2162
0
34
286
2482
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
2244
X-RAY DIFFRACTION
r_angle_refined_deg
1.586
1.987
3036
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.291
5
272
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.531
23.895
95
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.871
15
408
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.476
15
15
X-RAY DIFFRACTION
r_chiral_restr
0.115
0.2
333
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1673
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
1115
X-RAY DIFFRACTION
r_nbtor_refined
0.314
0.2
1559
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.126
0.2
207
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.222
0.2
53
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.144
0.2
22
X-RAY DIFFRACTION
r_mcbond_it
1.066
1.5
1405
X-RAY DIFFRACTION
r_mcangle_it
1.47
2
2194
X-RAY DIFFRACTION
r_scbond_it
2.576
3
983
X-RAY DIFFRACTION
r_scangle_it
3.68
4.5
842
LS refinement shell
Resolution: 1.75→1.795 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.201
99
-
Rwork
0.146
1937
-
obs
-
-
90.61 %
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
20.6303
22.8285
6.4538
32.733
4.0257
10.4549
0.1712
0.2052
2.2826
0.1464
-0.1791
0.6188
-0.752
-0.3513
0.0078
0.0298
0.0351
-0.0193
-0.0362
-0.019
0.2999
-15.8853
24.1283
45.2993
2
3.3893
0.1084
1.0686
3.2985
2.9611
3.4882
0.1567
-0.3113
-0.3823
0.2511
-0.0387
0.2108
0.5981
-0.2258
-0.1181
-0.0004
-0.024
0.0318
0.0733
0.0481
0.0632
-17.7789
6.4145
47.7211
3
2.2183
-0.7451
3.2116
2.1397
-1.399
11.5027
0.0843
-0.1494
-0.0666
-0.0211
0.0656
0.1856
0.2345
-0.1663
-0.1499
0.0461
-0.0128
-0.0048
0.0648
0.0077
0.1048
-16.2823
7.7188
39.9524
4
12.0761
5.8451
-5.2316
3.3653
-2.8015
2.6742
0.4493
-1.0565
0.6424
0.2391
-0.3609
0.2895
-0.2744
0.2212
-0.0884
0.0086
-0.0446
0.0175
0.1504
-0.0881
0.05
-17.3645
18.4913
56.4932
5
4.3142
0.3126
-0.1618
0.9785
-0.2036
0.9003
0.001
-0.0983
0.0685
-0.0384
0.0053
0.185
-0.0627
-0.1325
-0.0062
0.0633
0.0093
-0.0056
0.0746
-0.013
0.1001
-13.3408
14.5485
46.3588
6
0.5356
-0.0141
0.1981
1.7002
-0.1022
0.5179
0.0191
0.0018
-0.0189
0.0024
-0.0085
0.0494
0.0166
0.0179
-0.0106
0.0755
-0.0028
-0.0051
0.0725
0.0041
0.076
3.7176
8.4303
51.0831
7
3.1604
0.2339
-0.4686
5.352
0.8131
1.7072
0.1527
-0.2117
0.0614
0.1754
-0.0511
0.1731
-0.0594
-0.1335
-0.1016
0.0964
-0.0027
-0.0074
0.0991
0.0066
0.0869
-2.0368
9.7858
51.197
8
0.7262
-0.4279
0.2897
1.0137
-0.0009
0.8823
-0.0354
-0.1626
-0.0364
0.1756
-0.0137
0.034
-0.0089
-0.1019
0.0491
0.0804
-0.0065
0.0011
0.1015
-0.0003
0.0573
7.6139
12.0036
65.273
9
1.2834
-0.0083
-0.0263
1.283
-0.3621
2.2515
0.0206
-0.0014
0.0442
0.0977
-0.0721
-0.1323
-0.0652
0.1716
0.0515
0.0656
-0.0237
-0.0076
0.1007
0.0031
0.0998
16.9345
13.9521
58.6476
10
4.3311
-0.4216
-6.5832
1.3943
0.563
22.099
-0.2095
0.2403
-0.3387
-0.1824
-0.1578
-0.3019
0.504
0.5213
0.3674
-0.0412
0.0084
0.0293
0.0533
-0.0282
0.0482
22.4604
5.7274
54.8256
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
X-RAY DIFFRACTION
1
A
A
609 - 614
23 - 28
2
X-RAY DIFFRACTION
2
A
A
615 - 633
29 - 47
3
X-RAY DIFFRACTION
3
A
A
634 - 652
48 - 66
4
X-RAY DIFFRACTION
4
A
A
653 - 677
67 - 91
5
X-RAY DIFFRACTION
5
A
A
678 - 701
92 - 115
6
X-RAY DIFFRACTION
6
A
A
702 - 756
116 - 170
7
X-RAY DIFFRACTION
7
A
A
757 - 767
171 - 181
8
X-RAY DIFFRACTION
8
A
A
787 - 834
201 - 248
9
X-RAY DIFFRACTION
9
A
A
835 - 882
249 - 296
10
X-RAY DIFFRACTION
10
A
A
883 - 904
297 - 318
+
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