Resolution: 2.1→2.18 Å / Redundancy: 3.1 % / Mean I/σ(I) obs: 4.1 / Rsym value: 0.32 / % possible all: 89
-
Processing
Software
Name
Version
Classification
StructureStudio
datacollection
PHASER
phasing
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→34.04 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.935 / SU B: 10.757 / SU ML: 0.144 / Cross valid method: THROUGHOUT / ESU R: 0.241 / ESU R Free: 0.202 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24204
1764
5 %
RANDOM
Rwork
0.18152
-
-
-
all
0.18459
33433
-
-
obs
0.18459
33433
99.01 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 36.738 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.08 Å2
0 Å2
-0.18 Å2
2-
-
-0.14 Å2
0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 2.1→34.04 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4784
0
40
200
5024
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.02
4987
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.87
1.969
6766
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.445
5
608
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.224
25.164
244
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.979
15
861
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.218
15
15
X-RAY DIFFRACTION
r_chiral_restr
0.129
0.2
732
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.021
3815
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.1→2.153 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.3
95
-
Rwork
0.217
2175
-
obs
-
-
88.98 %
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
7.2334
3.8016
-0.7314
9.8897
-0.0794
4.4902
-0.2037
0.8093
0.2876
-0.8422
0.1881
1.9158
0.5352
-0.9687
0.0156
0.3528
-0.1309
-0.2291
0.48
0.0252
0.6015
-4.5822
8.688
12.8637
2
2.0139
-0.5478
0.6677
1.7766
-0.7476
1.2431
0.0297
-0.0319
-0.0915
-0.0507
0.0289
0.2363
0.1415
-0.0223
-0.0586
0.1265
-0.0004
0.0352
0.0809
0.0104
0.0845
6.0611
11.7575
20.6696
3
0.7731
-0.0254
-0.3514
2.228
-0.9176
2.6951
0.0745
-0.0924
-0.097
0.0052
-0.0302
-0.0997
-0.1598
0.0539
-0.0443
0.0759
0.0194
0.048
0.1044
0.0142
0.0965
15.5816
8.8755
37.6293
4
2.3507
-1.3942
0.1072
3.0219
0.317
1.5022
-0.0385
-0.1316
-0.0285
0.0434
0.0745
-0.1653
0.1495
-0.1974
-0.036
0.1612
-0.0534
0.0172
0.0537
0.001
0.0977
14.0741
39.8154
36.5832
5
0.8734
0.2908
0.9744
3.4263
-0.6325
1.3739
-0.0678
-0.0143
-0.0336
-0.0455
0.1393
0.0838
-0.0737
-0.0937
-0.0715
0.1361
0.0234
0.0404
0.1164
0.0203
0.0685
12.9414
11.3721
34.4665
6
1.1657
0.2955
0.6514
4.1538
-0.6021
0.581
-0.0147
-0.3406
0.0801
0.1806
-0.0271
0.128
-0.155
-0.1503
0.0417
0.2448
-0.0089
0.0138
0.1907
0.0047
0.0887
15.8068
15.1652
45.152
7
7.4521
-5.3674
3.1182
6.1619
-2.6215
1.4445
-0.0537
-0.1923
-0.1105
0.1945
0.1894
0.3412
0.0788
-0.1116
-0.1357
0.2921
-0.0436
0.0468
0.0939
0.0152
0.1113
8.0758
30.1908
39.0933
8
2.3076
-0.4149
1.1895
0.1005
0.0802
4.0484
-0.0179
-0.1425
-0.0995
0.0064
-0.0091
0.03
0.0077
-0.3175
0.0271
0.0846
0.0137
0.0098
0.1698
-0.0158
0.1202
-1.8832
47.0271
15.6602
9
1.2061
-0.0914
-0.3741
1.0463
-0.1545
0.4362
-0.0124
-0.0158
-0.0039
-0.0295
0.0325
0.0606
-0.0083
0.018
-0.0201
0.0819
0.0119
-0.0057
0.1298
-0.009
0.0964
9.8945
42.4478
11.132
10
0.5661
-0.2965
0.1384
2.0055
-0.3016
1.505
-0.0249
-0.0845
-0.0235
0.0184
-0.0089
-0.0698
-0.0601
-0.0731
0.0338
0.0409
-0.0119
0.0157
0.1343
0.0076
0.0914
24.4512
43.4129
-1.5665
11
2.598
0.545
1.1479
1.1394
0.2833
1.1228
-0.0364
0.0506
-0.133
0.1319
0.0579
-0.1554
-0.0138
-0.0136
-0.0216
0.0919
-0.0062
0.0036
0.0863
-0.0016
0.1307
18.9905
13.3387
-1.779
12
1.0058
-0.3562
0.0224
3.3381
-0.5708
0.8143
-0.0009
0.0308
-0.0108
-0.1
0.0596
0.0149
-0.0099
-0.1127
-0.0587
0.0579
-0.0073
-0.0006
0.125
-0.0118
0.0839
20.7619
41.7915
0.1965
13
2.2258
-1.5275
1.298
5.1784
-0.1845
1.336
0.2449
0.3085
-0.2144
-0.6623
-0.2367
0
0.0929
0.1019
-0.0082
0.1683
0.0209
0.0136
0.1474
-0.0394
0.1095
26.2731
37.2199
-8.9777
14
3.6298
3.2514
-0.9595
4.9513
-0.2557
0.4478
-0.2372
0.1623
-0.1097
-0.364
0.1581
0.1109
0.0055
-0.0045
0.0791
0.1605
0.0061
0.0012
0.1121
0.0077
0.0432
15.1271
23.0142
-6.6403
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 23
2
X-RAY DIFFRACTION
2
A
24 - 97
3
X-RAY DIFFRACTION
3
A
98 - 144
4
X-RAY DIFFRACTION
4
A
145 - 189
5
X-RAY DIFFRACTION
5
A
190 - 225
6
X-RAY DIFFRACTION
6
A
226 - 253
7
X-RAY DIFFRACTION
7
A
254 - 296
8
X-RAY DIFFRACTION
8
B
1 - 23
9
X-RAY DIFFRACTION
9
B
24 - 97
10
X-RAY DIFFRACTION
10
B
98 - 144
11
X-RAY DIFFRACTION
11
B
145 - 189
12
X-RAY DIFFRACTION
12
B
190 - 225
13
X-RAY DIFFRACTION
13
B
226 - 253
14
X-RAY DIFFRACTION
14
B
254 - 298
+
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