BIOMOLECULE: THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAIN(S). ...BIOMOLECULE: THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAIN(S). THE BIOLOGICAL MOLECULE FOR THE PROTEIN IS UNKNOWN.
Resolution: 1.8→29.025 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.94 / WRfactor Rfree: 0.194 / WRfactor Rwork: 0.17 / SU B: 4.871 / SU ML: 0.079 / TLS residual ADP flag: LIKELY RESIDUAL / ESU R: 0.118 / ESU R Free: 0.112 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ARP/WARP, molprobity were also used for refinement
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2193
2203
3.26 %
thin shells
Rwork
0.1914
-
-
-
all
0.192
-
-
-
obs
-
67580
99.929 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 24.264 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.425 Å2
0 Å2
0 Å2
2-
-
0.425 Å2
0 Å2
3-
-
-
-0.851 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→29.025 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4703
0
96
315
5114
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
4973
X-RAY DIFFRACTION
r_angle_refined_deg
1.301
1.961
6756
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.445
5
580
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.862
23.739
222
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.563
15
862
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.996
15
21
X-RAY DIFFRACTION
r_chiral_restr
0.089
0.2
695
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
3760
X-RAY DIFFRACTION
r_nbd_refined
0.196
0.2
2408
X-RAY DIFFRACTION
r_nbtor_refined
0.3
0.2
3337
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.115
0.2
352
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.265
0.2
59
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.098
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
2.082
2
2983
X-RAY DIFFRACTION
r_mcangle_it
2.726
3
4700
X-RAY DIFFRACTION
r_scbond_it
2.427
2
2424
X-RAY DIFFRACTION
r_scangle_it
3.12
3
2051
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
% reflection obs (%)
1.8-1.847
0
0.292
4868
0.292
4904
99.266
1.847-1.897
0
0.241
4791
0.241
4791
100
1.897-1.952
0.28
442
0.222
4244
0.227
4687
99.979
1.952-2.012
0
0.209
4546
0.209
4546
100
2.012-2.077
0
0.195
4404
0.195
4404
100
2.077-2.15
0.223
377
0.189
3902
0.192
4280
99.977
2.15-2.23
0
0.186
4108
0.186
4109
99.976
2.23-2.321
0.219
329
0.188
3643
0.19
3973
99.975
2.321-2.423
0
0.188
3832
0.188
3832
100
2.423-2.541
0.24
267
0.197
3381
0.2
3649
99.973
2.541-2.677
0
0.188
3476
0.188
3477
99.971
2.677-2.838
0.233
229
0.191
3073
0.194
3304
99.939
2.838-3.032
0
0.203
3129
0.203
3131
99.936
3.032-3.272
0.239
167
0.196
2744
0.198
2911
100
3.272-3.58
0.181
139
0.188
2542
0.188
2682
99.963
3.58-3.994
0
0.167
2468
0.167
2468
100
3.994-4.598
0.174
108
0.149
2069
0.151
2178
99.954
4.598-5.596
0.155
62
0.164
1812
0.163
1874
100
5.596-7.771
0.281
36
0.217
1457
0.218
1493
100
7.771-29.025
0.255
47
0.217
888
0.219
935
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
0.7359
-0.1297
-0.1146
0.0442
0.0771
0.284
-0.0717
-0.0855
-0.0654
-0.0084
0.0581
0.0456
-0.0312
0.1031
0.0136
-0.0372
0.0031
0.0487
-0.0011
0.0053
-0.0091
12.5529
29.3753
24.107
2
0.2782
0.0481
-0.1384
0.2652
0.055
0.2607
-0.0027
-0.1285
0.0174
-0.0303
0.0004
0.0097
0.0389
0.1269
0.0023
-0.0713
0.0391
-0.0059
0.089
-0.0234
-0.0373
-15.7518
47.4338
63.8285
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
16 - 302
2
X-RAY DIFFRACTION
2
B
15 - 302
+
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