A: Transcriptional regulator, MarR family B: Transcriptional regulator, MarR family C: Transcriptional regulator, MarR family D: Transcriptional regulator, MarR family
Method to determine structure: SAD / Resolution: 2.5→30 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.922 / SU B: 24.82 / SU ML: 0.265 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R: 0.935 / ESU R Free: 0.333 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25883
1090
5.1 %
RANDOM
Rwork
0.21045
-
-
-
all
0.302
21526
-
-
obs
0.21475
20399
95.02 %
-
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: 75.551 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.02 Å2
0 Å2
1.26 Å2
2-
-
4.69 Å2
-0 Å2
3-
-
-
-2.79 Å2
Refinement step
Cycle: LAST / Resolution: 2.5→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4714
0
0
18
4732
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.02
4795
X-RAY DIFFRACTION
r_angle_refined_deg
1.516
1.968
6463
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.485
5
561
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
41.424
25.486
257
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
20.121
15
871
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.553
15
24
X-RAY DIFFRACTION
r_chiral_restr
0.096
0.2
716
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
3592
LS refinement shell
Resolution: 2.502→2.566 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.39
56
-
Rwork
0.311
1127
-
obs
-
1127
75.11 %
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
2.1971
4.6917
4.2232
14.6939
10.7598
11.7835
-0.1254
-0.1606
0.2276
0.0078
-0.2484
0.5375
-0.0755
-0.1723
0.3737
0.071
-0.0152
0.0637
0.2248
0.0102
0.1832
54.8507
26.315
27.9001
2
2.9602
-0.2133
1.1175
0.7502
-1.6905
4.6496
0.0384
-0.7899
0.1081
0.2991
-0.2829
-0.0687
-0.5578
0.2752
0.2444
0.2405
-0.1685
0.0434
0.4256
-0.0619
0.1772
64.5312
36.5937
53.4761
3
15.2147
-5.6499
-12.2813
3.1917
5.0708
10.3626
-0.5251
-1.0565
-0.6101
0.2323
0.1366
0.0783
0.7228
0.5763
0.3885
0.4285
-0.0986
-0.0013
0.3774
0.0776
0.36
54.3724
14.0619
36.2352
4
3.034
-3.087
-7.26
3.787
8.6355
24.5395
-0.0877
-0.3758
-0.0717
0.1131
0.0927
-0.0042
0.5371
0.6656
-0.005
0.1309
-0.0305
0.0232
0.2241
0.0597
0.123
60.4606
21.0015
32.3192
5
1.919
0.7327
0.0285
0.9361
0.1135
3.6675
0.0232
0.1434
-0.0059
-0.0484
-0.0361
-0.0493
0.1162
-0.3471
0.0129
0.1385
-0.002
-0.0228
0.1465
-0.0195
0.1273
59.0807
27.3361
10.3123
6
3.3327
6.4142
-1.4071
24.3403
3.9569
4.4077
0.1247
0.1173
-0.2124
-0.7332
-0.6183
-0.0495
-0.5361
-0.6147
0.4936
0.1214
-0.0274
-0.0237
0.378
-0.0559
0.4016
46.9426
23.6129
30.1289
7
2.4345
-0.2522
-1.9832
2.5109
3.2309
19.0933
0.3115
-0.3008
0.2119
-0.0911
0.1033
-0.0928
0.0789
-0.388
-0.4148
0.0674
-0.0934
0.0121
0.1518
-0.0198
0.244
81.4284
41.0119
26.2499
8
4.5426
0.8454
0.3621
1.3973
-0.3944
0.2127
-0.0842
-0.3019
-0.2129
0.2113
0.0671
-0.0585
-0.0571
-0.1027
0.0172
0.1681
-0.0919
0.0097
0.478
0.0573
0.2407
93.4079
36.3151
39.8316
9
33.5044
7.854
-16.0099
4.9664
-3.3138
12.357
-0.1107
-0.23
-1.4723
-0.491
-0.157
-0.2285
0.8405
0.1806
0.2676
0.275
0.0209
-0.0645
0.009
-0.0053
0.287
85.0579
25.2621
18.5763
10
4.3724
2.1708
-3.8111
6.5216
-6.5856
14.3713
0.2335
0.0126
-0.3981
-0.4768
-0.233
-0.1984
0.1307
0.4934
-0.0005
0.1198
-0.0471
-0.0163
0.1408
-0.0319
0.244
88.4277
33.2946
21.433
11
2.473
0.2392
0.6845
0.7549
-0.0129
2.6015
-0.0752
0.1154
0.8221
-0.0704
-0.0614
-0.0562
-0.7953
0.2873
0.1367
0.5049
-0.1243
0.0778
0.1857
0.0234
0.4988
87.6658
54.2126
9.8892
12
1.6299
2.5135
2.7741
4.2566
3.0641
12.0266
-0.0691
-0.1791
0.1518
-0.263
-0.1639
0.3397
-0.4509
-0.2144
0.233
0.1953
-0.0709
-0.1006
0.2004
-0.05
0.3064
74.0815
34.9404
16.2307
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 34
2
X-RAY DIFFRACTION
2
A
36 - 116
3
X-RAY DIFFRACTION
3
A
123 - 145
4
X-RAY DIFFRACTION
4
B
1 - 34
5
X-RAY DIFFRACTION
5
B
36 - 116
6
X-RAY DIFFRACTION
6
B
123 - 144
7
X-RAY DIFFRACTION
7
C
11 - 34
8
X-RAY DIFFRACTION
8
C
36 - 116
9
X-RAY DIFFRACTION
9
C
123 - 145
10
X-RAY DIFFRACTION
10
D
1 - 34
11
X-RAY DIFFRACTION
11
D
36 - 116
12
X-RAY DIFFRACTION
12
D
123 - 145
+
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