A: Putative transcription protein B: Putative transcription protein C: Putative transcription protein D: Putative transcription protein E: Putative transcription protein F: Putative transcription protein G: Putative transcription protein H: Putative transcription protein I: Putative transcription protein J: Putative transcription protein K: Putative transcription protein L: Putative transcription protein hetero molecules
Method to determine structure: SAD / Resolution: 2.3→29.72 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.918 / SU B: 18.616 / SU ML: 0.211 / Cross valid method: THROUGHOUT / ESU R: 0.334 / ESU R Free: 0.269 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28695
4824
5 %
RANDOM
Rwork
0.21399
-
-
-
obs
0.21763
91451
99.06 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 50.62 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.02 Å2
0 Å2
0 Å2
2-
-
0.01 Å2
0 Å2
3-
-
-
-0.03 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→29.72 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
13731
0
103
770
14604
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
14068
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.771
1.963
18988
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.141
5
1697
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
27.881
21.798
712
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
20.864
15
2402
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.176
15
214
X-RAY DIFFRACTION
r_chiral_restr
0.133
0.2
2033
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
10818
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
0.827
1.5
8546
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.618
2
13679
X-RAY DIFFRACTION
r_scbond_it
3.174
3
5522
X-RAY DIFFRACTION
r_scangle_it
5.073
4.5
5309
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.301→2.361 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.359
376
-
Rwork
0.289
6403
-
obs
-
-
96.43 %
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
2.2307
1.2894
1.1035
2.9903
0.6824
2.031
0.1486
0.0963
-0.3234
0.2092
-0.0502
-0.0891
0.268
-0.1061
-0.0984
0.0859
0.0572
-0.0286
0.1731
-0.0196
0.1519
60.597
-6.9743
147.2759
2
2.6684
0.7496
0.1795
3.4907
-0.1755
1.7476
0.0884
0.1749
0.1264
0.1767
-0.0779
0.0801
0.0091
-0.0222
-0.0105
0.0303
0.0556
-0.0027
0.1776
-0.0381
0.0871
63.7076
7.7245
146.5683
3
3.7669
-0.1503
-1.5977
0.8946
0.1567
2.5195
0.0859
-0.3361
0.1809
-0.1123
-0.0591
-0.1509
-0.0585
0.2144
-0.0267
0.1128
-0.0256
0.0029
0.2765
-0.0437
0.1383
40.1697
19.8509
114.3977
4
2.6594
-0.3522
0.5194
1.7686
-0.2227
2.0443
0.0766
-0.3068
-0.1125
-0.1759
-0.0356
-0.0023
0.0243
-0.0542
-0.041
0.0893
-0.0138
-0.0097
0.2843
0.0254
0.1321
27.3177
16.1676
113.8629
5
4.3007
0.0046
-1.5282
1.3344
0.4647
1.9046
0.1457
-0.2679
0.2377
-0.0749
-0.0632
-0.2157
-0.0117
0.2815
-0.0826
0.2076
0.0056
0.0331
0.058
-0.0054
0.1441
40.1649
19.6195
224.4735
6
3.6541
-0.2186
0.0309
2.3322
-0.006
1.5182
0.1115
-0.1651
-0.1112
-0.1734
-0.0917
0.0625
0.043
0.0388
-0.0198
0.169
0.0364
0.0334
0.0207
0.0177
0.0958
26.5505
15.3757
223.4642
7
1.5605
-0.3695
-0.0859
2.4998
0.6359
2.061
-0.2185
-0.0238
0.0378
0.1611
0.2715
-0.0913
0.0666
0.0306
-0.053
0.224
0.0904
-0.002
0.1714
-0.006
0.1314
37.1865
54.1768
190.8521
8
1.3992
-1.3192
0.4088
3.1667
-1.3426
3.0018
-0.2041
-0.019
0.0172
0.0826
0.2377
0.2777
-0.1333
-0.2312
-0.0336
0.1897
0.0578
0.0317
0.1669
0.0257
0.1602
26.6461
63.802
190.4174
9
1.5053
1.2791
0.9575
2.7886
1.0693
2.6851
0.1753
0.0906
-0.1963
0.2696
-0.1384
-0.047
0.198
-0.0609
-0.0368
0.2419
-0.0518
-0.032
0.1423
0.0101
0.1499
60.7671
-6.3707
37.6398
10
2.0446
0.6576
-0.4909
2.3734
-0.2953
2.0973
0.174
0.1159
0.0444
0.2956
-0.1414
0.1029
-0.0512
0.0238
-0.0326
0.2339
-0.0882
0.0155
0.1455
-0.0044
0.1261
64.0697
6.4708
37.0774
11
2.6711
-0.5586
-0.0342
3.4146
0.0319
1.4642
-0.1913
-0.0055
0.0183
-0.0251
0.209
-0.1344
0.0188
0.012
-0.0177
0.0775
-0.0798
-0.0265
0.1064
0.0244
0.0864
38.3294
53.9386
300.3271
12
2.0352
-1.4601
0.3644
4.126
-1.657
2.1504
-0.1882
-0.1043
0.0648
0.0595
0.2668
0.2801
-0.2421
-0.1894
-0.0786
0.1063
-0.06
-0.0175
0.1636
0.0304
0.1212
27.9085
63.7155
301.4393
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
11 - 154
2
X-RAY DIFFRACTION
2
B
11 - 154
3
X-RAY DIFFRACTION
3
C
11 - 154
4
X-RAY DIFFRACTION
4
D
11 - 154
5
X-RAY DIFFRACTION
5
E
11 - 154
6
X-RAY DIFFRACTION
6
F
11 - 154
7
X-RAY DIFFRACTION
7
G
11 - 154
8
X-RAY DIFFRACTION
8
H
11 - 154
9
X-RAY DIFFRACTION
9
I
11 - 154
10
X-RAY DIFFRACTION
10
J
11 - 154
11
X-RAY DIFFRACTION
11
K
11 - 154
12
X-RAY DIFFRACTION
12
L
11 - 154
+
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