BIOMOLECULE: 1, 2 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 ... BIOMOLECULE: 1, 2 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAIN(S). AUTHORS STATE THAT THE BIOLOGICAL UNIT OF THIS PROTEIN IS UNKNOWN.
Resolution: 1.9→20 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.928 / WRfactor Rfree: 0.238 / WRfactor Rwork: 0.185 / SU B: 3.872 / SU ML: 0.117 / Cross valid method: FREE R / ESU R: 0.195 / ESU R Free: 0.174 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Arp/warp, molprobity, coot have also been used in structure solution and refinement
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2457
998
5.995 %
thin shells
Rwork
0.1915
-
-
-
obs
0.195
16648
94.334 %
-
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: 20.834 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.336 Å2
-0.612 Å2
0.204 Å2
2-
-
0.198 Å2
-0.296 Å2
3-
-
-
-0.722 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1941
0
11
65
2017
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
1998
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1386
X-RAY DIFFRACTION
r_angle_refined_deg
1.358
1.942
2693
X-RAY DIFFRACTION
r_angle_other_deg
0.956
3.006
3347
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.342
5
245
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.238
24.314
102
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.665
15
349
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.666
15
15
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
281
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
2237
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
412
X-RAY DIFFRACTION
r_nbd_refined
0.198
0.2
381
X-RAY DIFFRACTION
r_nbd_other
0.189
0.2
1482
X-RAY DIFFRACTION
r_nbtor_refined
0.172
0.2
958
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
979
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.137
0.2
75
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.131
0.2
7
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.208
0.2
39
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.098
0.2
5
X-RAY DIFFRACTION
r_mcbond_it
2.717
2
1359
X-RAY DIFFRACTION
r_mcbond_other
0.797
2
491
X-RAY DIFFRACTION
r_mcangle_it
3.206
3
1933
X-RAY DIFFRACTION
r_scbond_it
2.471
2
885
X-RAY DIFFRACTION
r_scangle_it
3.527
3
757
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 (%)
1.9-1.949
0.367
62
0.249
1142
0.256
1331
90.458
1.949-2.002
0.322
78
0.217
1062
0.224
1241
91.861
2.002-2.06
0.336
102
0.22
1032
0.23
1234
91.896
2.06-2.123
0
0.207
1100
0.207
1197
91.896
2.123-2.192
0.272
102
0.197
983
0.205
1169
92.814
2.192-2.269
0
0.209
1053
0.209
1121
93.934
2.269-2.354
0.274
107
0.204
916
0.211
1094
93.51
2.354-2.45
0.258
92
0.192
887
0.198
1043
93.864
2.45-2.558
0
0.187
936
0.187
987
94.833
2.558-2.682
0.251
81
0.203
845
0.207
972
95.267
2.682-2.825
0.262
76
0.197
788
0.203
905
95.47
2.825-2.995
0
0.216
820
0.216
855
95.906
2.995-3.2
0.258
62
0.202
742
0.206
832
96.635
3.2-3.453
0.26
50
0.186
665
0.191
738
96.883
3.453-3.777
0.212
43
0.172
633
0.174
693
97.547
3.777-4.215
0.186
40
0.158
563
0.16
618
97.573
4.215-4.851
0.175
28
0.145
530
0.147
568
98.239
4.851-5.903
0.224
40
0.192
425
0.195
472
98.517
5.903-8.191
0.235
20
0.21
337
0.212
360
99.167
8.191-30
0.222
15
0.201
191
0.203
218
94.495
+
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