Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.975 Å / Relative weight: 1
Reflection
Resolution: 2.2→49.77 Å / Num. obs: 31770 / % possible obs: 99.8 % / Redundancy: 6.97 % / CC1/2: 0.997 / Net I/σ(I): 13.21
Reflection shell
Resolution: 2.2→2.33 Å / Redundancy: 6.8 % / Mean I/σ(I) obs: 2.88 / Num. unique obs: 5053 / CC1/2: 0.864 / % possible all: 98.9
-
Processing
Software
Name
Version
Classification
PHENIX
1.14-3260
refinement
XDS
datareduction
XDS
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.2→43.4756 Å / Cross valid method: THROUGHOUT Details: For the model refinement, Bijvoet pairs were merged.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2115
1111
5 %
RANDOM
Rwork
0.1775
-
-
-
obs
-
17288
99.2 %
-
Refinement step
Cycle: LAST / Resolution: 2.2→43.4756 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2251
0
46
176
2473
LS refinement shell
Resolution: 2.2→2.3 Å
Rfactor
Num. reflection
% reflection
Rfree
0.302
-
-
Rwork
0.209
1914
-
obs
-
-
97.3 %
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
1.4053
1.2621
0.9715
2.1778
2.1731
3.6056
0.3252
-0.1172
-0.3777
0.366
-0.0994
-0.1385
0.558
0.0068
-0.2296
0.3571
-0.0469
-0.1061
0.2373
0.0674
0.3198
64.8654
18.7846
77.8494
2
6.2971
0.9207
1.4068
3.9862
-2.3479
2.0075
0.276
0.035
-0.0549
0.0118
-0.189
-0.4708
0.5064
0.2398
-0.0551
0.2713
-0.0393
-0.0862
0.2175
-0.0172
0.2347
63.9993
22.582
72.0002
3
2.1012
0.6444
0.3245
1.2601
0.1655
3.2572
0.1793
-0.1259
0.1212
0.1374
-0.1163
0.0844
-0.2879
0.1467
-0.0794
0.2309
-0.045
0.0064
0.1423
-0.0293
0.2225
62.7688
36.9396
72.3283
4
9.128
-0.3113
-2.2999
5.701
3.4182
8.1616
0.0039
0.3505
-0.2834
-0.1669
-0.1342
0.3647
0.2405
-0.4545
0.1078
0.1659
-0.0085
-0.0685
0.1473
0.0252
0.224
54.7156
18.0374
63.913
5
3.5319
0.6783
0.5451
2.1938
-0.4562
2.7286
0.1478
0.0338
0.1537
-0.0444
-0.0704
0.2844
-0.0887
-0.115
-0.0346
0.2299
0.013
0.023
0.1028
-0.0559
0.2458
51.0694
35.8555
63.3286
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
chain 'A' and (resid56through104 )
A
56 - 104
2
X-RAY DIFFRACTION
2
chain 'A' and (resid105through128 )
A
105 - 128
3
X-RAY DIFFRACTION
3
chain 'A' and (resid129through262 )
A
129 - 262
4
X-RAY DIFFRACTION
4
chain 'A' and (resid263through284 )
A
263 - 284
5
X-RAY DIFFRACTION
5
chain 'A' and (resid285through336 )
A
285 - 336
+
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