Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9782 Å / Relative weight: 1
Reflection
Resolution: 2.8→46.2 Å / Num. obs: 64720 / % possible obs: 96.9 % / Observed criterion σ(I): 0 / Redundancy: 11 % / Biso Wilson estimate: 81.9 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 19
Reflection shell
Resolution: 2.8→2.9 Å / Redundancy: 10.9 % / Rmerge(I) obs: 0.97 / Mean I/σ(I) obs: 2.7 / % possible all: 95.5
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.1
refinement
xia2
datareduction
SCALA
datascaling
CCP4
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.81→46.21 Å / Cor.coef. Fo:Fc: 0.9353 / Cor.coef. Fo:Fc free: 0.9179 / SU R Cruickshank DPI: 0.496 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.487 / SU Rfree Blow DPI: 0.256 / SU Rfree Cruickshank DPI: 0.261 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.206
3281
5.07 %
RANDOM
Rwork
0.1773
-
-
-
obs
0.1787
64720
96.47 %
-
Displacement parameters
Biso mean: 67.15 Å2
Baniso -1
Baniso -2
Baniso -3
1-
8.3596 Å2
0 Å2
0 Å2
2-
-
8.3596 Å2
0 Å2
3-
-
-
-16.7193 Å2
Refine analyze
Luzzati coordinate error obs: 0.359 Å
Refinement step
Cycle: LAST / Resolution: 2.81→46.21 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
12709
0
0
147
12856
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
13000
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.04
17691
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
5964
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
333
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1855
HARMONIC
5
X-RAY DIFFRACTION
t_it
13000
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.06
X-RAY DIFFRACTION
t_other_torsion
3.02
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
1795
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
1
HARMONIC
1
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
13854
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.81→2.88 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2949
263
5.63 %
Rwork
0.2498
4411
-
all
0.2523
4674
-
obs
-
-
96.47 %
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
2.311
0.5087
-0.7207
0.4046
0.4181
0.7601
-0.0329
-0.0282
-0.0224
0.0678
-0.0009
0.1267
0.2102
0.0827
0.0337
-0.0338
0.0384
0.0033
-0.0222
0.157
-0.0322
-13.4757
54.6926
41.4405
2
1.0184
-0.2256
0.3631
1.0962
-0.6344
2.321
-0.0297
-0.1028
-0.0871
0.1086
0.0333
0.1828
0.044
-0.2268
-0.0035
-0.0675
0.018
0.0304
-0.0565
0.0521
-0.0473
-29.6931
59.4843
29.6725
3
0.7611
-0.2933
0.0741
0.7686
0.2746
1.2001
0.0983
0.1872
-0.074
-0.1817
-0.0637
0.0967
-0.2289
-0.3083
-0.0345
-0.0059
0.0917
-0.0579
-0.0204
-0.0047
-0.1216
-30.4614
76.7485
1.3835
4
0.5917
-0.1371
0.1
0.5443
0.0426
0.6535
0.0118
-0.0466
0.0424
0.0526
0.0681
0.0153
-0.1784
-0.0821
-0.0799
0.0405
0.0536
-0.0149
-0.0342
0.0088
-0.0799
-19.3815
80.3875
26.7529
5
1.6785
0.7584
-0.8702
1.4799
-0.377
0.0261
0.0341
-0.1066
0.1125
-0.017
-0.0135
-0.0812
-0.1129
-0.0123
-0.0205
0.1172
0.0169
-0.0852
-0.1379
-0.0392
-0.074
1.4035
76.0027
33.2336
6
0.7597
-0.1914
-0.5618
0.8892
0.3375
2.984
-0.0025
-0.0114
0.2364
-0.0256
0.0183
-0.1465
-0.3062
0.193
-0.0158
-0.0085
0.0165
-0.0088
-0.0865
0.009
-0.0827
3.7167
80.5371
14.6121
7
1.4869
-0.0046
0.6022
0.4419
0.2697
2.0657
-0.0144
0.3165
-0.0969
-0.1372
-0.0921
-0.0244
-0.1748
-0.0106
0.1065
-0.064
0.0579
0.0478
0.002
-0.0321
-0.0963
1.8909
59.8375
-13.945
8
0.2949
-0.38
-0.2837
0.4585
0.0568
0.7293
-0.0297
-0.0461
0.0397
-0.0066
0.0723
-0.114
-0.0616
0.1175
-0.0426
-0.0676
0.0085
0.008
0.0432
0.0186
-0.0273
15.8843
61.2094
10.6148
9
0.9005
-0.4182
-0.1417
0.4615
-0.3278
0.5367
-0.0623
0.0331
-0.0627
0.0585
-0.0872
-0.0972
-0.0033
0.1087
0.1495
-0.0872
0.0875
0.0494
0.115
-0.0227
-0.1225
10.6483
50.4173
30.5455
10
1.6825
0.1493
0.4748
0.6939
0.6554
1.6372
-0.1927
0.0849
-0.3046
0.0653
0.033
0.0397
0.294
0.2359
0.1596
-0.0227
0.0311
0.0895
-0.0297
0.0211
-0.0847
4.109
38.3562
16.8395
11
0.5306
0.024
0.1131
0.358
0.1818
1.9065
-0.1228
0.2389
-0.272
0.0188
-0.0651
0.1442
0.2581
-0.3148
0.1879
-0.0919
-0.1029
0.0706
0.0275
-0.1342
-0.0275
-26.2593
36.6466
-0.0352
12
-0.1247
0.0784
-0.6342
0.5518
0.4474
0.6189
-0.1218
0.0217
-0.2752
0.1118
-0.0391
0.0689
0.2921
-0.0136
0.1609
0.0071
0.0011
0.0978
-0.0497
0.0648
0.0189
-15.9847
38.142
31.9938
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAANDRESID15 : 51
2
X-RAY DIFFRACTION
2
CHAINAANDRESID52 : 224
3
X-RAY DIFFRACTION
3
CHAINAANDRESID225 : 410
4
X-RAY DIFFRACTION
4
CHAINAANDRESID411 : 547
5
X-RAY DIFFRACTION
5
CHAINBANDRESID15 : 52
6
X-RAY DIFFRACTION
6
CHAINBANDRESID53 : 231
7
X-RAY DIFFRACTION
7
CHAINBANDRESID232 : 404
8
X-RAY DIFFRACTION
8
CHAINBANDRESID405 : 548
9
X-RAY DIFFRACTION
9
CHAINCANDRESID15 : 52
10
X-RAY DIFFRACTION
10
CHAINCANDRESID53 : 232
11
X-RAY DIFFRACTION
11
CHAINCANDRESID233 : 431
12
X-RAY DIFFRACTION
12
CHAINCANDRESID432 : 547
+
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