Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9763 Å / Relative weight: 1
Reflection
Resolution: 1.93→51.6 Å / Num. obs: 25919 / % possible obs: 99.9 % / Redundancy: 3.2 % / CC1/2: 0.996 / Rmerge(I) obs: 0.078 / Net I/σ(I): 7.7
Reflection shell
Resolution: 1.93→1.98 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.459 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 1906 / CC1/2: 0.79 / % possible all: 99.6
-
Processing
Software
Name
Classification
PHENIX
refinement
xia2
datareduction
Aimless
datascaling
DIALS
datacollection
PHASER
phasing
BUCCANEER
modelbuilding
PHENIX
modelbuilding
Coot
modelbuilding
Refinement
Resolution: 1.93→51.6 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.6 Details: TLS groups used as follows: tls = chain 'A' and (resid 28 through 37 ) tls = chain 'A' and (resid 38 through 106 ) tls = chain 'A' and (resid 107 through 162 ) tls = chain 'A' and (resid 163 ...Details: TLS groups used as follows: tls = chain 'A' and (resid 28 through 37 ) tls = chain 'A' and (resid 38 through 106 ) tls = chain 'A' and (resid 107 through 162 ) tls = chain 'A' and (resid 163 through 182 ) tls = chain 'B' and (resid 28 through 37 ) tls = chain 'B' and (resid 38 through 106 ) tls = chain 'B' and (resid 107 through 162 ) tls = chain 'B' and (resid 163 through 182 )
Rfactor
Num. reflection
% reflection
Rfree
0.2382
1320
5.1 %
Rwork
0.1898
-
-
obs
0.1922
25882
99.76 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement step
Cycle: LAST / Resolution: 1.93→51.6 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2458
0
25
215
2698
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.003
2641
X-RAY DIFFRACTION
f_angle_d
0.545
3570
X-RAY DIFFRACTION
f_dihedral_angle_d
16.134
1626
X-RAY DIFFRACTION
f_chiral_restr
0.046
389
X-RAY DIFFRACTION
f_plane_restr
0.003
451
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.93-2.0073
0.3192
125
0.3017
2715
X-RAY DIFFRACTION
99
2.0073-2.0987
0.3262
153
0.2592
2690
X-RAY DIFFRACTION
100
2.0987-2.2093
0.2976
160
0.2381
2694
X-RAY DIFFRACTION
100
2.2093-2.3477
0.2937
151
0.2177
2733
X-RAY DIFFRACTION
100
2.3477-2.529
0.1921
146
0.1992
2704
X-RAY DIFFRACTION
100
2.529-2.7835
0.2533
140
0.1807
2739
X-RAY DIFFRACTION
100
2.7835-3.1862
0.2251
148
0.1752
2732
X-RAY DIFFRACTION
100
3.1862-4.0141
0.2317
146
0.1491
2749
X-RAY DIFFRACTION
100
4.0141-51.6
0.1858
151
0.1666
2806
X-RAY DIFFRACTION
100
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
3.9147
2.747
3.6766
4.6877
1.9792
3.6112
0.2723
-0.7085
-0.1655
0.3193
0.0631
0.4102
0.5275
-0.6439
-0.3588
0.3036
0.0191
-0.019
0.3212
-0.0254
0.2519
48.2044
10.7723
15.1087
2
2.4097
0.2258
0.33
1.8355
-0.7691
2.678
0.0397
-0.0054
0.1062
0.0281
0.0007
-0.0498
-0.1938
0.0962
-0.0268
0.1373
0.0182
0.0143
0.1011
-0.0091
0.0916
50.9474
32.0998
11.1737
3
1.4454
-0.0148
0.2294
0.9967
-0.2386
2.3449
0.0748
-0.0289
0.2099
0.0352
0.0102
0.0135
-0.3119
-0.0329
-0.065
0.1514
0.0179
0.0219
0.1012
-0.0107
0.1073
48.0754
34.4548
11.933
4
6.8487
-0.785
3.0101
5.5769
-1.1327
7.3161
0.204
0.2786
-0.2921
-0.3054
0.0401
0.2975
0.3945
-0.1532
-0.241
0.096
0.0001
0.0113
0.0891
-0.0179
0.1274
39.61
22.7561
4.6516
5
7.2945
-2.9754
1.811
6.2271
-3.204
4.226
-0.3029
-0.283
0.0196
0.7017
0.2345
-0.0919
-0.4175
0.384
0.0469
0.3511
-0.0187
0.0324
0.3116
-0.0782
0.299
15.9674
56.3505
11.6117
6
2.9438
0.4632
-0.2085
2.8578
0.3675
3.1421
0.0134
-0.2289
-0.0519
0.0767
-0.0907
0.2449
0.0575
-0.0892
0.0529
0.1358
0.0323
-0.0322
0.1561
-0.0016
0.1694
12.3862
35.2991
9.0276
7
3.4547
0.2863
-0.3365
3.0848
0.0681
2.9541
0.0351
-0.2733
-0.1572
0.107
-0.0559
-0.0636
0.1938
-0.0098
0.0357
0.1464
0.0636
-0.0498
0.1149
0.0005
0.2056
15.3422
32.926
8.7646
8
4.4955
-0.8103
-4.1885
5.7339
2.6681
7.9214
0.0944
0.2019
0.1763
-0.4647
-0.0827
-0.3006
-0.2439
-0.0427
0.0141
0.1594
0.0387
-0.032
0.1288
0.0138
0.2618
22.3015
43.7776
-1.0573
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A' and (resid28through37 )
2
X-RAY DIFFRACTION
2
chain 'A' and (resid38through106 )
3
X-RAY DIFFRACTION
3
chain 'A' and (resid107through162 )
4
X-RAY DIFFRACTION
4
chain 'A' and (resid163through182 )
5
X-RAY DIFFRACTION
5
chain 'B' and (resid28through37 )
6
X-RAY DIFFRACTION
6
chain 'B' and (resid38through106 )
7
X-RAY DIFFRACTION
7
chain 'B' and (resid107through162 )
8
X-RAY DIFFRACTION
8
chain 'B' and (resid163through182 )
+
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