A: Acetyltransferase, GNAT family B: Acetyltransferase, GNAT family C: Acetyltransferase, GNAT family D: Acetyltransferase, GNAT family E: Acetyltransferase, GNAT family F: Acetyltransferase, GNAT family hetero molecules
Resolution: 2.75→2.77 Å / Redundancy: 9.5 % / Rmerge(I) obs: 0.929 / Mean I/σ(I) obs: 2.26 / % possible all: 100
-
Processing
Software
Name
Version
Classification
SBC-Collect
datacollection
HKL-3000
phasing
SHELXD
phasing
SHELXE
modelbuilding
MLPHARE
phasing
DM
modelbuilding
RESOLVE
modelbuilding
Coot
modelbuilding
ARP/wARP
modelbuilding
REFMAC
5.5.0109
refinement
HKL-3000
datareduction
HKL-3000
datascaling
DM
phasing
RESOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.75→50 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.909 / SU B: 29.489 / SU ML: 0.266 / Cross valid method: THROUGHOUT / ESU R Free: 0.351 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24238
3782
5 %
RANDOM
Rwork
0.18725
-
-
-
obs
0.19005
71443
99.43 %
-
all
-
75225
-
-
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: 27.946 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.85 Å2
0 Å2
-0.87 Å2
2-
-
-1.06 Å2
0 Å2
3-
-
-
3.44 Å2
Refinement step
Cycle: LAST / Resolution: 2.75→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
18924
0
6
92
19022
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.022
19366
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.197
1.953
26166
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.205
5
2281
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.53
24.369
975
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.131
15
3516
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.638
15
101
X-RAY DIFFRACTION
r_chiral_restr
0.08
0.2
2827
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
14625
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
0.554
1.5
11422
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.069
2
18462
X-RAY DIFFRACTION
r_scbond_it
1.639
3
7944
X-RAY DIFFRACTION
r_scangle_it
2.691
4.5
7704
X-RAY DIFFRACTION
r_rigid_bond_restr
0.811
3
19366
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.751→2.822 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.32
285
-
Rwork
0.237
5190
-
obs
-
-
98.15 %
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
5.4866
2.4411
2.6196
5.4615
3.9984
6.1257
-0.264
0.7047
-0.0697
-0.6043
0.7104
-0.8303
0.0336
1.1345
-0.4464
0.1729
0.018
0.0358
0.3303
-0.0816
0.3168
30.1914
96.2068
105.3219
2
1.6993
-1.736
-0.4485
3.7413
2.3089
3.9171
-0.0094
-0.1837
-0.2964
0.2715
0.188
0.0189
0.3219
0.0459
-0.1786
0.0904
-0.0218
-0.0709
0.0653
0.0495
0.116
21.6885
100.6019
116.3197
3
7.9907
-0.3923
4.2384
0.08
-0.5832
4.5904
0.1287
-0.0865
-0.9714
-0.0742
0.051
0.0036
0.4681
-0.2726
-0.1796
0.1229
-0.0574
-0.006
0.033
0.0114
0.2706
11.0838
102.051
113.2018
4
4.5325
0.5055
0.9185
2.1667
-0.6808
2.2228
-0.0195
0.2768
-0.0213
0.0049
0.0146
0.0934
0.0103
0.0564
0.0049
0.0952
0.0141
0.0115
0.0707
-0.0247
0.0182
14.8385
125.6068
99.0075
5
5.2205
-0.3906
-0.1405
2.7578
-1.3097
4.3176
-0.04
-0.7758
-0.1945
0.5835
0.1312
0.1474
-0.2847
-0.3261
-0.0912
0.1845
0.0104
0.0043
0.2004
0.1067
0.1063
6.688
110.1362
129.4989
6
1.0993
-0.6109
1.3546
6.3453
-1.0858
1.718
0.2231
0.1777
-0.1851
0.0279
0.0979
0.0149
0.367
0.0977
-0.3211
0.3385
-0.0342
-0.1305
0.5105
0.0341
0.3753
13.4867
115.823
111.218
7
7.5215
0.1319
1.7609
8.8568
0.8274
3.3476
-0.0535
-0.2389
0.4466
0.4535
-0.1214
-0.9663
-0.5407
0.3383
0.175
0.1841
-0.0555
0.019
0.2706
0.1104
0.3711
30.6793
89.5944
60.7948
8
2.8767
1.9775
-0.9882
2.4491
0.4087
1.6681
-0.2163
0.2749
-0.0972
-0.2663
0.1036
-0.1121
0.0229
-0.0049
0.1127
0.1667
0.0317
0.052
0.2099
0.031
0.124
22.5987
76.8689
59.2556
9
8.1812
-3.9698
-5.5927
2.1527
2.8504
3.9063
0.3339
0.5512
0.3719
-0.4271
-0.193
0.0477
-0.4026
-0.3213
-0.1409
0.3919
-0.0787
-0.1675
0.096
0.1143
0.3129
11.8834
78.9942
62.2308
10
3.8037
-1.0108
-0.5264
1.7997
0.3379
2.2454
0.0099
-0.1335
0.3267
0.0234
0.066
-0.0787
-0.0041
0.0139
-0.0759
0.0994
-0.0382
0.0071
0.0243
0.0011
0.081
15.3794
78.9253
89.7735
11
4.9623
0.3527
-0.0704
4.2978
1.1906
2.8651
-0.2066
0.185
-0.5501
-0.1151
0.1011
0.1174
0.4903
-0.2422
0.1055
0.225
-0.0491
0.0602
0.0925
-0.0265
0.0772
8.0096
60.3398
60.8141
12
7.7406
2.4708
-5.1281
4.5909
-3.4687
4.2817
0.1261
0.2342
0.3844
0.0936
0.2577
0.3894
-0.131
-0.2569
-0.3838
0.215
0.0503
0.0095
0.2778
0.0119
0.2885
14.4138
73.7273
75.0055
13
6.9969
2.3742
-2.4097
3.1829
-1.7658
6.9864
0.0317
0.0391
-0.2556
0.3905
-0.1664
-0.7984
0.532
1.0647
0.1347
0.222
0.0335
-0.1072
0.3823
0.0589
0.287
30.3735
129.1734
76.4957
14
1.8862
0.3936
1.2899
1.8284
-1.6013
4.4235
0.0108
-0.1401
0.213
-0.0209
0.0163
0.0425
-0.4106
0.1031
-0.0271
0.168
-0.0646
0.0631
0.1838
0.0465
0.1067
22.2659
137.3829
66.8472
15
4.8846
1.6597
-0.0189
3.601
-1.0107
0.3334
0.0242
-0.7624
0.1462
0.7378
-0.0509
0.0142
-0.241
-0.0738
0.0267
0.3485
-0.0435
0.0099
0.3608
0.0572
0.1923
11.4983
133.5281
66.9176
16
3.4674
0.5748
-0.4707
3.0832
-0.1023
1.3562
-0.0263
-0.1625
-0.1175
-0.1171
-0.1078
-0.1059
0.0072
-0.033
0.1341
0.122
-0.021
0.0117
0.1595
0.1215
0.1228
15.1673
110.545
52.5457
17
4.76
-0.9091
-0.0101
5.5313
0.2018
3.6132
0.0295
0.6375
0.5427
-0.8606
-0.1246
0.3868
-0.5779
-0.1254
0.0951
0.3683
0.0047
-0.0884
0.1748
0.1512
0.1881
7.8576
145.1962
53.1484
18
4.2581
2.5304
-1.6215
4.1855
2.6649
5.5332
0.0049
0.1391
-0.0354
0.3564
-0.0083
0.0761
0.3064
0.0092
0.0034
0.3959
-0.0565
0.0111
0.407
0.1108
0.4725
14.0199
125.9419
55.6247
19
5.1189
1.3578
0.7285
7.8375
1.1919
2.8506
-0.1687
0.3389
1.1336
-0.1436
0
1.2381
-0.4266
-0.4531
0.1687
0.0835
0.0416
0.0358
0.2097
0.1102
0.7702
-31.319
84.9804
97.0868
20
2.2807
-1.4161
-2.4448
5.9127
1.2824
3.0111
-0.0462
-0.1288
0.227
0.3886
0.0378
0.3141
0.2019
0.1324
0.0084
0.1306
-0.0695
0.0689
0.1263
0.1034
0.384
-22.8866
72.8839
96.1706
21
4.8465
3.4886
-3.2079
5.6234
-3.8438
4.5565
0.3149
-0.421
0.5155
0.8173
0.0087
0.2601
-0.4139
0.5702
-0.3236
0.2263
-0.007
-0.0494
0.237
0.0151
0.2774
-12.1161
75.7688
93.4532
22
4.552
0.7788
-0.4057
2.537
-1.0264
2.5312
0.1122
0.1828
0.0708
-0.1535
0.074
0.1122
0.1165
0.0307
-0.1862
0.0889
0.0013
-0.0458
0.0767
0.0394
0.1021
-15.7605
80.5595
66.6719
23
5.0895
-1.629
1.2046
4.9778
-2.9359
2.9411
0.0249
0.1188
-0.3935
-0.3116
0.096
0.131
0.4937
0.0581
-0.1209
0.2075
-0.025
-0.0283
0.0352
-0.003
0.0346
-8.057
57.2322
91.8132
24
1.9054
-1.124
-3.2963
1.1008
1.5838
6.1248
0.0837
0.0368
0.0927
0.0758
-0.2142
-0.2282
-0.4441
0.1706
0.1306
0.3448
-0.1465
-0.1435
0.3374
0.1277
0.4773
-14.6406
72.7457
80.0496
25
6.9068
1.0637
-2.2363
4.1344
0.2889
5.5949
-0.2133
0.6757
-0.3026
-0.4578
0.143
0.4918
0.2838
-0.9077
0.0703
0.0856
-0.0205
-0.0782
0.3301
-0.0815
0.2191
-31.4837
128.8248
88.8772
26
2.2834
-0.8952
2.8227
2.2961
0.5522
4.9869
-0.0668
0.0478
0.0267
-0.0611
0.0197
0.1831
-0.1984
0.1061
0.0471
0.0764
0.0288
0.0461
0.1545
-0.0474
0.3013
-23.3564
134.3425
99.8648
27
3.529
-1.9057
-0.3747
5.6687
3.2516
2.0439
0.1444
0.8358
0.1714
-0.7291
-0.0219
-0.2407
-0.4412
0.1986
-0.1225
0.1606
-0.0228
0.044
0.2933
-0.0479
0.1389
-12.714
130.5673
99.0526
28
3.9325
-1.1917
-0.3995
3.5116
0.0259
1.3875
0.0717
0.0992
-0.4072
0.1279
-0.1638
0.263
-0.0048
-0.0036
0.0921
0.1109
-0.03
0.0159
0.1102
0.0024
0.2578
-16.439
105.0857
108.7261
29
4.6396
1.3642
0.4506
6.6012
1.927
1.9209
0.1304
-0.602
0.2227
0.6443
-0.1968
0.0112
0.0052
0.0148
0.0664
0.1803
-0.0395
0.0244
0.0839
-0.0286
0.0246
-8.951
138.9792
115.1508
30
3.2534
1.4394
2.4715
4.6698
-2.1416
4.474
-0.0436
0.1843
-0.6654
-0.2413
0.3806
-0.4768
0.1225
-0.0977
-0.337
0.2306
0.0751
0.0327
0.4358
-0.0909
0.4246
-15.2969
120.6543
108.5276
31
5.2024
-2.5039
-0.4995
5.8584
-2.3785
3.4413
-0.0707
-0.3151
-0.05
0.2929
0.1756
0.9118
0.0943
-0.4163
-0.1049
0.1402
-0.1235
0.0229
0.301
0.0411
0.3372
-31.2079
100.3606
55.3667
32
2.6377
1.5653
0.1607
1.1847
-0.7313
3.4489
-0.0671
0.0734
0.0709
-0.266
-0.0227
0.0888
0.425
0.122
0.0898
0.3028
0.0723
-0.1398
0.3489
0.059
0.1162
-22.9572
106.8328
44.705
33
8.3952
0.7782
4.8497
0.1007
0.3349
3.2816
0.2717
0.4274
-0.9611
-0.021
0.0257
-0.164
0.3888
0.2094
-0.2973
0.3072
0.0102
0.0146
0.2893
0.0699
0.371
-12.386
108.0647
48.1236
34
3.7716
-0.132
0.6968
1.8638
0.7809
3.2526
-0.0045
-0.2414
0.2083
0.0076
-0.0269
-0.0696
-0.1783
0.0087
0.0314
0.1129
-0.0005
0.0118
0.1442
0.0718
0.1309
-16.2008
128.8772
65.8604
35
6.2375
0.5151
-1.3691
3.7841
0.8349
6.5818
0.0165
0.8584
0.3304
-0.6409
-0.0443
-0.2649
-0.3163
-0.0753
0.0278
0.209
0.0029
0.0114
0.235
0.1282
0.0963
-8.6386
118.4496
33.0821
36
1.0481
-0.7252
2.0852
2.5091
0.8491
6.7989
-0.0287
0.0469
-0.0684
-0.1258
0.0807
0.125
-0.3477
0.2741
-0.052
0.2446
-0.0704
-0.069
0.4028
0.0644
0.3475
-14.9605
121.2121
52.1625
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
6 - 64
2
X-RAY DIFFRACTION
2
A
65 - 113
3
X-RAY DIFFRACTION
3
A
115 - 136
4
X-RAY DIFFRACTION
4
A
137 - 278
5
X-RAY DIFFRACTION
5
A
279 - 380
6
X-RAY DIFFRACTION
6
A
381 - 390
7
X-RAY DIFFRACTION
7
B
6 - 64
8
X-RAY DIFFRACTION
8
B
65 - 113
9
X-RAY DIFFRACTION
9
B
115 - 136
10
X-RAY DIFFRACTION
10
B
137 - 278
11
X-RAY DIFFRACTION
11
B
279 - 380
12
X-RAY DIFFRACTION
12
B
381 - 390
13
X-RAY DIFFRACTION
13
C
6 - 64
14
X-RAY DIFFRACTION
14
C
65 - 113
15
X-RAY DIFFRACTION
15
C
115 - 136
16
X-RAY DIFFRACTION
16
C
137 - 278
17
X-RAY DIFFRACTION
17
C
279 - 380
18
X-RAY DIFFRACTION
18
C
381 - 390
19
X-RAY DIFFRACTION
19
D
6 - 64
20
X-RAY DIFFRACTION
20
D
65 - 113
21
X-RAY DIFFRACTION
21
D
115 - 136
22
X-RAY DIFFRACTION
22
D
137 - 278
23
X-RAY DIFFRACTION
23
D
279 - 380
24
X-RAY DIFFRACTION
24
D
381 - 390
25
X-RAY DIFFRACTION
25
E
6 - 64
26
X-RAY DIFFRACTION
26
E
65 - 113
27
X-RAY DIFFRACTION
27
E
115 - 136
28
X-RAY DIFFRACTION
28
E
137 - 278
29
X-RAY DIFFRACTION
29
E
279 - 380
30
X-RAY DIFFRACTION
30
E
381 - 390
31
X-RAY DIFFRACTION
31
F
6 - 64
32
X-RAY DIFFRACTION
32
F
65 - 113
33
X-RAY DIFFRACTION
33
F
115 - 136
34
X-RAY DIFFRACTION
34
F
137 - 278
35
X-RAY DIFFRACTION
35
F
279 - 380
36
X-RAY DIFFRACTION
36
F
381 - 390
+
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