Resolution: 1.65→18.5 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.947 / WRfactor Rfree: 0.256 / WRfactor Rwork: 0.216 / SU B: 2.137 / SU ML: 0.075 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.123 / ESU R Free: 0.116 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Arp/warp, coot, molprobity programs have also been used in refinement.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.234
910
3.707 %
thin shells
Rwork
0.2
-
-
-
all
0.201
-
-
-
obs
0.201
24551
95.045 %
-
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: 16.9 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.432 Å2
-0.07 Å2
-1.123 Å2
2-
-
-0.474 Å2
-0.43 Å2
3-
-
-
-0.542 Å2
Refinement step
Cycle: LAST / Resolution: 1.65→18.5 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1905
0
3
119
2027
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
1982
X-RAY DIFFRACTION
r_bond_other_d
0.004
0.02
1401
X-RAY DIFFRACTION
r_angle_refined_deg
1.449
1.977
2710
X-RAY DIFFRACTION
r_angle_other_deg
0.902
3
3402
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.018
5
243
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.967
23.551
107
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.147
15
332
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.266
15
16
X-RAY DIFFRACTION
r_chiral_restr
0.093
0.2
278
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
2238
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
437
X-RAY DIFFRACTION
r_nbd_refined
0.213
0.2
354
X-RAY DIFFRACTION
r_nbd_other
0.195
0.2
1400
X-RAY DIFFRACTION
r_nbtor_refined
0.186
0.2
967
X-RAY DIFFRACTION
r_nbtor_other
0.082
0.2
1000
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.121
0.2
103
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.079
0.2
5
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.283
0.2
46
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.134
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
2.689
2
1274
X-RAY DIFFRACTION
r_mcbond_other
0.787
2
445
X-RAY DIFFRACTION
r_mcangle_it
3.482
3
1904
X-RAY DIFFRACTION
r_scbond_it
2.81
2
909
X-RAY DIFFRACTION
r_scangle_it
3.805
3
795
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
Num. reflection all
% reflection obs (%)
1.65-1.693
0.397
151
0.279
1029
1907
61.877
1.693-1.739
0
0.252
1506
1850
81.405
1.739-1.788
0
0.245
1658
1774
93.461
1.788-1.843
0.3
218
0.231
1558
1799
98.722
1.843-1.903
0
0.21
1646
1666
98.8
1.903-1.969
0
0.204
1608
1617
99.443
1.969-2.042
0
0.191
1599
1604
99.688
2.042-2.125
0.259
177
0.196
1331
1511
99.801
2.125-2.218
0
0.196
1478
1479
99.932
2.218-2.324
0.403
1
0.196
1397
1399
99.929
2.324-2.448
0.238
124
0.196
1205
1329
100
2.448-2.593
0
0.202
1259
1259
100
2.593-2.769
0.226
89
0.203
1091
1180
100
2.769-2.985
0
0.218
1103
1103
100
2.985-3.261
0.228
69
0.204
962
1031
100
3.261-3.632
0
0.203
913
914
99.891
3.632-4.167
0.167
38
0.171
782
821
99.878
4.167-5.041
0.156
11
0.152
683
698
99.427
5.041-6.878
0.192
14
0.21
535
549
100
6.878-18.5
0.173
18
0.23
298
341
92.669
+
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