Resolution: 1.77→19.546 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.921 / WRfactor Rfree: 0.246 / WRfactor Rwork: 0.21 / SU B: 2.554 / SU ML: 0.082 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.124 / ESU R Free: 0.124 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ARP/WARP, COOT and MOLPROBITY have also been used during refinement.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.261
1009
3.504 %
Thin shells (SFTOOLS)
Rwork
0.221
-
-
-
obs
0.222
28798
99.951 %
-
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: 19.545 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.355 Å2
0 Å2
0 Å2
2-
-
-0.734 Å2
0 Å2
3-
-
-
0.379 Å2
Refinement step
Cycle: LAST / Resolution: 1.77→19.546 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1821
0
6
115
1942
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1870
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1293
X-RAY DIFFRACTION
r_angle_refined_deg
1.434
1.98
2518
X-RAY DIFFRACTION
r_angle_other_deg
0.902
3
3152
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.84
5
238
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
25.616
24.615
78
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.768
15
325
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.876
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.091
0.2
277
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
2079
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
368
X-RAY DIFFRACTION
r_mcbond_it
1.073
1.5
1203
X-RAY DIFFRACTION
r_mcbond_other
0.24
1.5
490
X-RAY DIFFRACTION
r_mcangle_it
1.968
2
1904
X-RAY DIFFRACTION
r_scbond_it
2.891
3
667
X-RAY DIFFRACTION
r_scangle_it
4.403
4.5
614
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 (%)
1.77-1.816
0.511
5
0.393
2057
2076
99.326
1.816-1.865
0.376
106
0.312
1929
2035
100
1.865-1.918
0.289
112
0.272
1879
1991
100
1.918-1.977
0.256
93
0.221
1810
1903
100
1.977-2.041
0
0.217
1865
1865
100
2.041-2.112
0.279
61
0.209
1752
1813
100
2.112-2.191
0.247
77
0.19
1679
1756
100
2.191-2.279
0.21
66
0.184
1605
1671
100
2.279-2.379
0.227
54
0.185
1564
1618
100
2.379-2.493
0.27
60
0.197
1491
1551
100
2.493-2.625
0.245
65
0.213
1422
1487
100
2.625-2.782
0.302
49
0.209
1362
1411
100
2.782-2.969
0.253
37
0.22
1282
1319
100
2.969-3.201
0.3
33
0.227
1212
1245
100
3.201-3.497
0.257
68
0.225
1092
1160
100
3.497-3.895
0.274
30
0.216
1022
1052
100
3.895-4.468
0.184
31
0.185
920
951
100
4.468-5.401
0.259
26
0.197
784
810
100
5.401-7.363
0.291
22
0.309
639
661
100
7.363-19.546
0.326
14
0.257
423
437
100
+
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