SMODS-associated and fused to various effectors / SMODS-associated and fused to various effectors sensor domain / Hydrolases; Acting on ester bonds / CD-NTase-associated protein 4
Method to determine structure: MOLECULAR REPLACEMENT Starting model: unpublished Se-Met version of the same protein determied by SAD phasing Resolution: 2.35→49.36 Å / SU ML: 0.4081 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.3605
Rfactor
Num. reflection
% reflection
Rfree
0.2336
2004
5.31 %
Rwork
0.2066
-
-
obs
0.208
37711
99.66 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parameters
Biso mean: 83.51 Å2
Refinement step
Cycle: LAST / Resolution: 2.35→49.36 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3385
0
1
67
3453
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.0057
3454
X-RAY DIFFRACTION
f_angle_d
0.7101
4657
X-RAY DIFFRACTION
f_chiral_restr
0.0474
514
X-RAY DIFFRACTION
f_plane_restr
0.0045
600
X-RAY DIFFRACTION
f_dihedral_angle_d
6.3062
2069
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.35-2.41
0.4373
139
0.3647
2413
X-RAY DIFFRACTION
96.27
2.41-2.47
0.3673
138
0.3393
2518
X-RAY DIFFRACTION
99.7
2.47-2.55
0.3477
136
0.3102
2560
X-RAY DIFFRACTION
99.67
2.55-2.63
0.337
142
0.2809
2524
X-RAY DIFFRACTION
99.85
2.63-2.72
0.2653
147
0.2627
2543
X-RAY DIFFRACTION
99.96
2.72-2.83
0.2872
138
0.2503
2539
X-RAY DIFFRACTION
99.93
2.83-2.96
0.3087
145
0.2522
2530
X-RAY DIFFRACTION
100
2.96-3.12
0.2808
147
0.24
2555
X-RAY DIFFRACTION
100
3.12-3.31
0.2417
145
0.2206
2559
X-RAY DIFFRACTION
100
3.31-3.57
0.2221
142
0.2105
2552
X-RAY DIFFRACTION
100
3.57-3.93
0.2194
143
0.1936
2577
X-RAY DIFFRACTION
100
3.93-4.49
0.1977
142
0.1697
2583
X-RAY DIFFRACTION
100
4.49-5.66
0.2079
144
0.1678
2592
X-RAY DIFFRACTION
100
5.66-49.36
0.2034
156
0.1912
2662
X-RAY DIFFRACTION
99.79
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
2.17812937677
-1.01388968041
-0.650307507276
0.8032990204
-0.60290737223
1.35616460826
-0.00028385485049
-0.421583734875
-1.05860252485
-0.707359713515
0.0243814940534
-0.387327888651
1.25301997564
-0.459726977577
-0.0186227091941
1.14830986784
-0.35830093437
-0.00476835766705
0.887901908493
0.0419240815273
0.682639191392
-55.4751472025
16.5010134858
-19.5270729595
2
1.51578775699
-0.315606074976
-0.407135115318
1.76877522153
-0.717541886469
1.21260713581
-0.28170344885
0.0649650586854
-0.390594415734
-0.451336531136
0.344221606269
0.291722864437
0.212697495224
0.224338185007
-0.0592965598332
0.905814037199
-0.331082692435
-0.0441917962667
0.501127846492
0.0536806146878
0.475796331579
-63.9275225204
18.2696043172
-23.3089949296
3
2.37429227095
-0.777657466529
0.781912704319
1.42684322571
0.84672438013
1.01104297302
-0.0514701681076
-0.20399005309
-0.000868354718254
-0.103089157288
-0.00480808772089
-0.0958263878348
-0.0261367625775
-0.267116844553
0.219819107713
0.454178331514
-0.181104111106
-0.0751943276637
0.454980684569
-0.0234076991456
0.364899441147
-52.8909363546
65.2133874517
-21.3199618968
4
1.81396966057
0.839645563048
1.81375847735
2.66301897711
-0.320265677664
2.45152603521
-0.333675595754
-0.910962229298
0.226256962875
0.81816602188
0.0413149392386
0.276481886363
-0.168669946463
-0.926821157753
0.118361366771
0.553152042421
-0.105090640494
0.0618709349592
0.749855565157
-0.0955880343414
0.357121393217
-53.7661681291
64.5764002165
-11.7972581376
5
0.477463271517
0.97249942591
0.523664755956
1.39914979121
-0.387093421303
0.282997754447
-0.0267680189034
0.0107372004182
-0.0460401405692
-0.331863892625
0.149502396113
-0.118006409866
0.289777752063
0.00524476245388
0.229244477547
0.664486016467
-0.264278287508
0.0036350421361
0.468884062037
-0.0886251643715
0.534558974737
-50.396661995
42.0001324453
-24.0443729131
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A' and (resid321through356 )
2
X-RAY DIFFRACTION
2
chain 'A' and (resid357through463 )
3
X-RAY DIFFRACTION
3
chain 'A' and (resid15through134 )
4
X-RAY DIFFRACTION
4
chain 'A' and (resid135through191 )
5
X-RAY DIFFRACTION
5
chain 'A' and (resid192through320 )
+
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