Redundancy: 3.9 % / Av σ(I) over netI: 19.67 / Number: 228164 / Rmerge(I) obs: 0.091 / Χ2: 1.1 / D res high: 2.8 Å / D res low: 50 Å / Num. obs: 58230 / % possible obs: 99.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
6.03
50
99.6
1
0.056
0.944
3.9
4.79
6.03
100
1
0.07
1.053
4
4.18
4.79
99.9
1
0.074
1.076
3.9
3.8
4.18
100
1
0.084
0.991
3.9
3.53
3.8
99.8
1
0.119
1.027
3.8
3.32
3.53
100
1
0.162
1.049
3.9
3.15
3.32
100
1
0.233
1.077
3.9
3.02
3.15
100
1
0.356
1.163
3.9
2.9
3.02
100
1
0.568
1.31
3.9
2.8
2.9
100
1
0.784
1.316
3.9
Reflection
Resolution: 2.77→50 Å / Num. obs: 29940 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 7.6 % / Biso Wilson estimate: 80.8 Å2 / Rmerge(I) obs: 0.107 / Rsym value: 0.107 / Net I/σ(I): 19.7
Reflection shell
Resolution: 2.8→2.91 Å / Redundancy: 7.6 % / Rmerge(I) obs: 0.813 / Mean I/σ(I) obs: 2.7 / Rsym value: 0.813 / % possible all: 100
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
phasing
RESOLVE
phasing
REFMAC
refinement
PDB_EXTRACT
3.005
dataextraction
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MAD / Resolution: 2.77→48.97 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.916 / Occupancy max: 1 / Occupancy min: 1 / SU B: 39.651 / SU ML: 0.366 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.438 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.269
1996
6.7 %
RANDOM
Rwork
0.203
-
-
-
obs
0.208
29844
98.8 %
-
all
-
29844
-
-
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: 85.24 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.68 Å2
0 Å2
0.41 Å2
2-
-
5.39 Å2
0 Å2
3-
-
-
-3.44 Å2
Refinement step
Cycle: LAST / Resolution: 2.77→48.97 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
9031
0
0
45
9076
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.022
9267
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.085
1.958
12668
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.482
5
1139
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.868
24.6
437
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.537
15
1472
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.187
15
52
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
1429
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
7164
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.196
0.2
3807
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.302
0.2
6243
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.129
0.2
301
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
0.177
0.2
54
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.087
0.2
9
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
1.678
5
5890
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.52
7
9362
X-RAY DIFFRACTION
r_scbond_it
1.838
5
3818
X-RAY DIFFRACTION
r_scangle_it
2.532
7
3306
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
Refine LS restraints NCS
Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION
Ens-ID
Auth asym-ID
Number
Type
Rms dev position (Å)
Weight position
1
B
952
tightpositional
0.03
0.05
2
C
956
tightpositional
0.04
0.05
3
D
952
tightpositional
0.04
0.05
1
B
938
mediumpositional
0.41
0.5
2
C
941
mediumpositional
0.55
0.5
3
D
938
mediumpositional
0.46
0.5
1
B
952
tightthermal
0.08
0.5
2
C
956
tightthermal
0.07
0.5
3
D
952
tightthermal
0.07
0.5
1
B
938
mediumthermal
0.52
2
2
C
941
mediumthermal
0.55
2
3
D
938
mediumthermal
0.62
2
LS refinement shell
Resolution: 2.77→2.85 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.351
116
-
Rwork
0.274
1801
-
obs
-
-
87.37 %
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
4.1741
-1.0019
-3.2427
5.1833
-0.325
8.0765
0.2119
0.0535
0.019
-0.0728
-0.0258
-0.2942
-0.2652
0.3177
-0.1861
-0.2552
-0.0302
-0.0841
-0.4585
0.0351
-0.239
37.476
34.241
48.569
2
4.3016
-1.0071
-1.8481
3.0694
-0.7615
5.6206
0.0571
-0.7613
0.0254
0.6369
0.1334
-0.1214
-0.3051
0.3288
-0.1906
0.0162
0.078
0.0046
-0.2065
0.0962
-0.2926
29.39
32.499
68.289
3
2.564
0.4957
0.6663
4.1243
-1.3667
7.5034
0.5516
-0.0846
0.783
0.4036
0.0717
0.2516
-1.4494
-0.4758
-0.6233
0.1468
0.138
0.2252
-0.3479
0.0223
-0.1331
24.858
44.921
61.31
4
8.6854
-2.0817
-3.2591
8.2552
-2.5208
5.2506
-0.6355
-1.3028
-0.6868
1.1255
0.5132
0.5073
0.8056
0.6511
0.1223
-0.0067
-0.0406
-0.1831
-0.1726
0.2229
-0.2366
26.304
19.662
73.129
5
3.2303
-0.1969
-1.0307
3.3986
-0.8868
9.5127
0.0211
-0.5729
0.1306
0.2841
-0.1488
-0.0626
-0.3311
0.9805
0.1276
-0.4157
-0.0348
0.0609
-0.0782
0.0778
-0.2313
70.55
-0.225
6.96
6
4.2869
0.2143
-1.2439
3.3223
-0.7717
5.9133
0.097
-0.188
-0.0007
-0.4124
-0.1381
-0.2447
-0.1062
1.0755
0.041
-0.2273
0.04
0.0418
-0.115
0.1445
-0.2481
75.218
0.708
-13.944
7
3.3333
1.0318
-0.1443
2.0897
-3.1952
11.8168
-0.2249
-0.1296
-0.4282
-0.2534
-0.1738
-0.3507
1.2924
1.957
0.3987
-0.2874
0.3464
0.1812
0.146
0.1306
-0.1156
81.209
-11.247
-7.209
8
6.4955
-0.9162
2.3058
4.4869
0.4829
11.0533
0.0023
0.5687
-0.3243
-0.7424
-0.5567
-0.0983
-0.6745
-0.47
0.5543
-0.0395
-0.0646
-0.0096
-0.5288
0.2462
-0.0935
66.143
6.127
-22.709
9
4.9191
4.0201
0.193
6.1879
0.7844
6.3915
0.0431
0.284
-0.6928
0.2961
0.1163
-0.4525
0.3435
-0.2394
-0.1594
-0.3882
0.0411
0.0537
-0.3233
-0.099
-0.1508
44.846
35.708
26.91
10
4.087
1.1917
-0.2333
5.5782
0.5003
4.764
-0.6065
1.0675
-0.5819
-1.379
0.7619
-0.9108
0.1168
0.4593
-0.1554
0.0353
-0.3082
0.3434
0.3381
-0.2907
-0.0976
50.795
38.742
6.367
11
10.8229
2.1958
-2.8297
5.3805
0.3403
2.9141
-0.6173
1.5469
-1.2352
-1.3561
1.1147
-0.3958
0.583
-0.5275
-0.4974
0.2069
-0.3521
0.1639
0.2117
-0.5002
-0.2024
39.663
28.697
7.864
12
3.1482
2.4359
-2.3016
10.9725
-9.4218
8.1072
-0.9052
0.4853
0.5456
-1.0075
-0.4237
-0.5667
-2.0232
1.2808
1.3288
-0.0119
-0.2346
0.2949
0.449
0.0881
0.1179
55.207
51.389
2.374
13
7.3065
1.003
-0.9489
2.6613
-1.6765
5.2493
0.6737
0.1791
0.8897
0.1562
-0.4513
-0.0642
-0.2957
0.4963
-0.2224
-0.1888
-0.1587
0.155
-0.1567
-0.1167
-0.2187
64.003
-2.226
28.808
14
6.3026
0.5958
0.7725
1.8127
0.1743
4.0606
0.7759
-1.6888
0.5165
0.6854
-0.442
-0.0964
-0.0899
0.2641
-0.334
0.1856
-0.5077
0.0832
0.3621
-0.1851
-0.2512
58.644
-6.24
49.127
15
6.4604
1.0882
-2.8494
1.6806
-0.7314
7.7792
0.7409
-0.6573
-0.1858
0.363
-0.5044
0.4802
0.4666
-0.1062
-0.2366
-0.1309
-0.3088
0.0893
-0.1169
-0.123
-0.3216
48.144
-10.683
39.483
16
13.2404
4.3404
-4.7152
8.3411
-4.9854
8.5648
0.058
-1.7739
-0.08
0.1794
0.0177
-0.5589
0.7543
0.2895
-0.0757
0.3066
-0.3303
-0.2115
0.4825
-0.3281
-0.4002
68.456
-8.994
58.436
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
938 - 962
2
X-RAY DIFFRACTION
1
A
981 - 1005
3
X-RAY DIFFRACTION
1
A
1016 - 1055
4
X-RAY DIFFRACTION
2
A
1096 - 1223
5
X-RAY DIFFRACTION
3
A
963 - 980
6
X-RAY DIFFRACTION
3
A
1006 - 1015
7
X-RAY DIFFRACTION
3
A
1080 - 1095
8
X-RAY DIFFRACTION
4
A
1056 - 1079
9
X-RAY DIFFRACTION
5
B
939 - 962
10
X-RAY DIFFRACTION
5
B
981 - 1005
11
X-RAY DIFFRACTION
5
B
1016 - 1055
12
X-RAY DIFFRACTION
6
B
1096 - 1223
13
X-RAY DIFFRACTION
7
B
963 - 980
14
X-RAY DIFFRACTION
7
B
1006 - 1015
15
X-RAY DIFFRACTION
7
B
1080 - 1095
16
X-RAY DIFFRACTION
8
B
1056 - 1079
17
X-RAY DIFFRACTION
9
C
937 - 962
18
X-RAY DIFFRACTION
9
C
981 - 1005
19
X-RAY DIFFRACTION
9
C
1016 - 1055
20
X-RAY DIFFRACTION
10
C
1096 - 1223
21
X-RAY DIFFRACTION
11
C
963 - 980
22
X-RAY DIFFRACTION
11
C
1006 - 1015
23
X-RAY DIFFRACTION
11
C
1080 - 1095
24
X-RAY DIFFRACTION
12
C
1056 - 1079
25
X-RAY DIFFRACTION
13
D
939 - 962
26
X-RAY DIFFRACTION
13
D
981 - 1005
27
X-RAY DIFFRACTION
13
D
1016 - 1055
28
X-RAY DIFFRACTION
14
D
1096 - 1223
29
X-RAY DIFFRACTION
15
D
963 - 980
30
X-RAY DIFFRACTION
15
D
1006 - 1015
31
X-RAY DIFFRACTION
15
D
1080 - 1095
32
X-RAY DIFFRACTION
16
D
1056 - 1079
+
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