Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54187 Å / Relative weight: 1
Reflection
Resolution: 3.4→35.77 Å / Num. obs: 9185 / % possible obs: 68.9 % / Redundancy: 9.6 % / Biso Wilson estimate: 83.7 Å2 / CC1/2: 0.994 / CC star: 0.999 / Rmerge(I) obs: 0.412 / Rpim(I) all: 0.14 / Rrim(I) all: 0.435 / Net I/av σ(I): 5.6 / Net I/σ(I): 4.9
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. unique obs
CC1/2
CC star
Rpim(I) all
Rrim(I) all
% possible all
4.2-35.77
9.6
0.338
5.8
7111
0.995
0.999
0.116
0.357
99.51
4.2-4.5
9.8
1.166
2.4
1312
0.67
0.896
0.393
1.232
100
3.4-4.2
9.8
1.473
1.9
2074
0.583
0.729
0.488
1.553
33.53
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0430
refinement
HKL-3000
datacollection
XDS
Jun30, 2023BUILT=20230630
datareduction
XSCALE
Jun30, 2023BUILT=20230630
datascaling
PHASER
2.8.3
phasing
Coot
0.9.8.95
modelbuilding
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.4→35.77 Å / Cor.coef. Fo:Fc: 0.857 / Cor.coef. Fo:Fc free: 0.805 / SU B: 170.905 / SU ML: 1.034 / Cross valid method: THROUGHOUT / ESU R Free: 0.864 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.3348
743
8.089 %
Random selection
Rwork
0.2967
8442
-
-
all
0.3
-
-
-
obs
-
9185
68.74 %
-
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 0.85 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 88.104 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-4.198 Å2
-2.099 Å2
-0 Å2
2-
-
-4.198 Å2
0 Å2
3-
-
-
13.618 Å2
Refinement step
Cycle: LAST / Resolution: 3.4→35.77 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3272
0
225
20
3517
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.012
3679
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
3254
X-RAY DIFFRACTION
r_angle_refined_deg
1.847
1.895
5023
X-RAY DIFFRACTION
r_angle_other_deg
0.6
1.845
7565
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
10.352
4.693
483
X-RAY DIFFRACTION
r_dihedral_angle_other_1_deg
8.932
10
8
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
7.406
5
35
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.949
9.98
601
X-RAY DIFFRACTION
r_dihedral_angle_other_3_deg
0.478
4
1
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
14.042
10
170
X-RAY DIFFRACTION
r_chiral_restr
0.057
0.2
570
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
4266
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
863
X-RAY DIFFRACTION
r_nbd_refined
0.181
0.2
674
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.195
0.2
3184
X-RAY DIFFRACTION
r_nbtor_refined
0.174
0.2
1739
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.107
0.2
1950
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.281
0.2
114
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.162
0.2
4
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.105
0.2
28
X-RAY DIFFRACTION
r_nbd_other
0.162
0.2
107
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.182
0.2
5
X-RAY DIFFRACTION
r_mcbond_it
0.338
0.469
1697
X-RAY DIFFRACTION
r_mcbond_other
0.338
0.469
1697
X-RAY DIFFRACTION
r_mcangle_it
0.61
0.839
2124
X-RAY DIFFRACTION
r_mcangle_other
0.61
0.839
2125
X-RAY DIFFRACTION
r_scbond_it
0.864
0.958
1982
X-RAY DIFFRACTION
r_scbond_other
0.864
0.957
1983
X-RAY DIFFRACTION
r_scangle_it
1.532
1.779
2902
X-RAY DIFFRACTION
r_scangle_other
1.532
1.779
2903
X-RAY DIFFRACTION
r_lrange_it
2.853
7.414
14412
X-RAY DIFFRACTION
r_lrange_other
2.853
7.414
14412
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
3.4-3.582
0.35
12
0.412
281
X-RAY DIFFRACTION
15.3403
3.582-3.797
0.371
50
0.347
454
X-RAY DIFFRACTION
27.8607
3.797-4.056
0.378
55
0.337
692
X-RAY DIFFRACTION
43.761
4.056-4.376
0.375
119
0.365
1209
X-RAY DIFFRACTION
84.6939
4.376-4.787
0.339
118
0.339
1336
X-RAY DIFFRACTION
99.1814
4.787-5.34
0.36
97
0.308
1236
X-RAY DIFFRACTION
99.4034
5.34-6.143
0.442
98
0.31
1091
X-RAY DIFFRACTION
99.5812
6.143-7.469
0.265
82
0.26
942
X-RAY DIFFRACTION
99.8051
7.469-10.34
0.278
63
0.212
744
X-RAY DIFFRACTION
99.6296
10.34-35.77
0.268
49
0.209
457
X-RAY DIFFRACTION
98.6355
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
3.4749
2.6883
2.4287
5.2002
2.9721
3.8675
0.3762
-0.5052
0.6125
0.5017
-0.5876
0.4647
0.0391
-1.0033
0.2113
1.0661
-0.3091
0.0436
1.3777
0.0033
0.1364
43.11
-50.852
-26.957
2
4.8058
2.0352
-0.7998
2.2151
0.7945
1.0897
0.3981
-0.2326
0.7429
0.17
-0.8326
0.9449
-0.1637
-0.6092
0.4345
1.81
-0.1953
-0.1658
1.2805
-0.258
0.4516
57.197
-26.111
-16.432
3
8.5333
-1.0215
0.7064
0.1246
-0.1123
1.6201
0.0205
0.7761
-0.3155
-0.0492
-0.0941
0.0415
0.03
-0.1787
0.0736
1.3255
-0.0713
-0.1243
0.6116
-0.0991
0.0373
76.503
-10.088
-10.754
4
7.9865
0.0523
-1.4983
0.0286
-0.2681
3.03
0.1051
-0.4239
0.9289
-0.0349
0.0373
0.0026
-0.3701
-0.2348
-0.1424
1.2758
0.0503
0.0186
0.7128
-0.0487
0.1085
96.864
14.224
-5.994
5
1.644
0.7734
-6.6744
1.0539
-4.707
30.8333
0.5743
-0.1831
0.1292
-0.2544
-0.0812
-0.0065
-0.918
1.1163
-0.4931
1.3204
0.0246
-0.661
1.3123
0.0744
1.0219
21.164
-44.552
-56.182
6
2.37
-1.4179
1.8785
11.1903
-14.3459
18.3979
-0.7904
-0.6456
-0.4724
-0.4649
-0.2996
-0.8297
0.5333
0.3442
1.0899
1.1061
-0.0243
0.1207
0.8359
-0.2112
0.6832
57.75
-53.157
-42.518
7
7.77
-5.9445
-9.8986
4.5616
7.5782
12.6125
-0.5829
0.5578
-0.695
0.4575
-0.2999
0.5483
0.7467
-0.665
0.8828
0.8204
-0.2545
-0.2893
1.3592
0.3284
0.6142
94.382
-6.033
4.948
8
773.9279
-373.2213
-112.5057
180.1714
54.1285
16.4404
2.3183
4.9366
4.9768
-1.024
-1.8452
-2.7304
-0.3719
-1.0669
-0.4731
1.2936
-0.1133
0.1857
1.5418
-0.9452
0.7097
80.55
-31.034
-13.896
9
11.2986
6.8435
-31.1871
4.1512
-18.8949
86.0898
1.6916
0.0113
0.584
1.0429
-0.071
0.3591
-4.7273
0.0248
-1.6206
1.0317
-0.1122
0.0728
0.8888
-0.0821
0.0663
103.106
7.58
-4.104
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
ALL
A
37 - 286
2
X-RAY DIFFRACTION
1
ALL
A
458
3
X-RAY DIFFRACTION
1
ALL
W
1 - 20
4
X-RAY DIFFRACTION
1
ALL
A
37 - 286
5
X-RAY DIFFRACTION
1
ALL
A
458
6
X-RAY DIFFRACTION
1
ALL
W
1 - 20
7
X-RAY DIFFRACTION
2
ALL
A
287 - 341
8
X-RAY DIFFRACTION
2
ALL
W
21 - 22
9
X-RAY DIFFRACTION
2
ALL
A
287 - 341
10
X-RAY DIFFRACTION
2
ALL
W
21 - 22
11
X-RAY DIFFRACTION
3
ALL
A
342 - 404
12
X-RAY DIFFRACTION
3
ALL
C
1
13
X-RAY DIFFRACTION
3
ALL
W
23
14
X-RAY DIFFRACTION
3
ALL
A
342 - 404
15
X-RAY DIFFRACTION
3
ALL
C
1
16
X-RAY DIFFRACTION
3
ALL
W
23
17
X-RAY DIFFRACTION
4
ALL
A
405 - 456
18
X-RAY DIFFRACTION
4
ALL
W
24 - 25
19
X-RAY DIFFRACTION
4
ALL
A
405 - 456
20
X-RAY DIFFRACTION
4
ALL
W
24 - 25
21
X-RAY DIFFRACTION
5
ALL
A
470 - 474
22
X-RAY DIFFRACTION
5
ALL
A
470 - 474
23
X-RAY DIFFRACTION
6
ALL
A
459 - 464
24
X-RAY DIFFRACTION
6
ALL
A
459 - 464
25
X-RAY DIFFRACTION
7
ALL
A
465 - 469
26
X-RAY DIFFRACTION
7
ALL
A
465 - 469
27
X-RAY DIFFRACTION
8
ALL
L
2
28
X-RAY DIFFRACTION
8
ALL
L
2
29
X-RAY DIFFRACTION
9
ALL
L
3
30
X-RAY DIFFRACTION
9
ALL
L
3
+
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