Method to determine structure: MAD / Resolution: 2.9→46.59 Å / Cor.coef. Fo:Fc: 0.905 / Cor.coef. Fo:Fc free: 0.902 / SU R Cruickshank DPI: 0.55 / Cross valid method: THROUGHOUT / SU R Blow DPI: 0.614 / SU Rfree Blow DPI: 0.335 / SU Rfree Cruickshank DPI: 0.328 Details: Refined using local NCS restraints plus additional restraints for the zinc atoms to enforce chemically plausible coordination.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2686
286
4.89 %
RANDOM
Rwork
0.2376
-
-
-
obs
0.2393
5139
99.1 %
-
Displacement parameters
Biso mean: 122.04 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-14.604 Å2
0 Å2
0 Å2
2-
-
-14.604 Å2
0 Å2
3-
-
-
29.2081 Å2
Refine analyze
Luzzati coordinate error obs: 0.41 Å
Refinement step
Cycle: LAST / Resolution: 2.9→46.59 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
922
0
3
1
926
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
953
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.07
1284
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
315
SINUSOIDAL
2
X-RAY DIFFRACTION
t_gen_planes
157
HARMONIC
5
X-RAY DIFFRACTION
t_it
953
HARMONIC
10
X-RAY DIFFRACTION
t_chiral_improper_torsion
115
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_utility_distance
12
HARMONIC
1
X-RAY DIFFRACTION
t_utility_angle
15
HARMONIC
1
X-RAY DIFFRACTION
t_ideal_dist_contact
585
SEMIHARMONIC
4
X-RAY DIFFRACTION
t_omega_torsion
3.65
X-RAY DIFFRACTION
t_other_torsion
19.6
LS refinement shell
Resolution: 2.9→2.98 Å
Rfactor
Num. reflection
% reflection
Rfree
0.3028
18
-
Rwork
0.2535
-
-
obs
0.2558
368
100 %
Refinement TLS params.
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
16.6309
0.5013
0.7651
4.3013
-1.8664
5.7526
0.0606
0.6243
-0.6213
0.6243
0.0907
-0.0299
-0.6213
-0.0299
-0.1513
0.2695
0.2467
0.0418
-0.1886
-0.1582
-0.0603
29.1015
33.387
14.3792
2
16.6309
-0
2.8146
16.4273
-5.8208
3.7601
0.1474
0.5241
-0.4723
0.5241
0.026
0.6639
-0.4723
0.6639
-0.1734
-0.2744
0.3014
0.2021
0.6079
0.0632
-0.2374
48.1146
26.3234
5.5119
3
15.2652
-5.2597
0.0413
1.8668
-1.062
1.5673
0.3715
0.4675
0.0563
0.4675
0.2286
-0.2159
0.0563
-0.2159
-0.6001
0.2101
0.2153
0.0021
0.1387
-0.1322
-0.0336
23.7353
31.4499
15.9971
4
3.5779
0.5775
-3.7682
4.2642
1.0552
8.1919
0.0338
-0.7737
-0.1002
-0.7737
-1.0546
0.4559
-0.1002
0.4559
1.0208
-0.2828
0.0834
-0.0439
0.2604
0.2588
0.1106
5.3527
52.8245
18.1416
5
7.3702
-4.7737
2.706
7.4218
-0.1105
16.6309
-0.0177
0.434
-0.9111
0.434
0.0695
0.036
-0.9111
0.036
-0.0518
-0.1985
0.1688
0.053
0.2336
-0.1795
0.0118
-13.2447
60.8195
27.6767
6
6.7509
-3.4058
-3.4489
1.7576
2.1635
8.8183
0.2269
-0.3458
0.1326
-0.3458
-0.8281
0.5681
0.1326
0.5681
0.6012
-0.2156
0.0691
0.0298
0.1745
0.2432
0.032
8.2139
51.9784
13.0254
7
8.9803
-2.8462
4.369
0.2366
2.1288
16.6309
-0.1601
0.1262
-1.025
0.1262
0.4845
0.0569
-1.025
0.0569
-0.3244
0.1688
0.2101
0.0651
-0.1377
-0.0892
0.0034
28.9143
36.1562
13.122
8
0
-5.8208
-5.43
4.1132
2.3002
16.6309
-0.1703
0.0573
-0.3575
0.0573
0.3407
-0.633
-0.3575
-0.633
-0.1703
0.2762
0.2052
0.1333
0.2459
-0.0512
-0.1261
23.8347
28.4933
-7.8124
9
3.3178
-4.8419
2.2315
3.7052
-0.4166
10.9851
0.5264
0.1064
-0.3611
0.1064
-0.0305
0.0471
-0.3611
0.0471
-0.4959
0.046
0.2112
0.1166
0.0665
-0.0645
0.1773
29.4192
39.6751
12.11
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
{ A|-4 - A|848 }
A
-4 - 848
2
X-RAY DIFFRACTION
2
{ A|849 - A|859 }
A
849 - 859
3
X-RAY DIFFRACTION
3
{ A|860 - A|875 }
A
860 - 875
4
X-RAY DIFFRACTION
3
{ A|1001 - A|1001 }
A
1001
5
X-RAY DIFFRACTION
4
{ B|-4 - B|848 }
B
-4 - 848
6
X-RAY DIFFRACTION
5
{ B|849 - B|859 }
B
849 - 859
7
X-RAY DIFFRACTION
6
{ B|860 - B|875 }
B
860 - 875
8
X-RAY DIFFRACTION
6
{ B|1001 - B|1001 }
B
1001
9
X-RAY DIFFRACTION
7
{ C|-3 - C|848 }
C
-3 - 848
10
X-RAY DIFFRACTION
8
{ C|849 - C|859 }
C
849 - 859
11
X-RAY DIFFRACTION
9
{ C|860 - C|869 }
C
860 - 869
12
X-RAY DIFFRACTION
9
{ C|1001 - C|1001 }
C
1001
13
X-RAY DIFFRACTION
9
{ C|1002 - C|1002 }
C
1002
+
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