Resolution: 1.85→30 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.926 / WRfactor Rfree: 0.219 / WRfactor Rwork: 0.186 / SU B: 3.89 / SU ML: 0.119 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.169 / ESU R Free: 0.149 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Programs coot, molprobity, ffas03, SCWRL have also been used in refinement
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
2062
4 %
thin shells
Rwork
0.202
-
-
-
obs
0.203
52136
98.89 %
-
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: 18.47 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.1 Å2
-0.13 Å2
0.14 Å2
2-
-
0.4 Å2
0.01 Å2
3-
-
-
0.71 Å2
Refinement step
Cycle: LAST / Resolution: 1.85→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5187
0
122
223
5532
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.021
5423
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
3512
X-RAY DIFFRACTION
r_angle_refined_deg
1.329
1.935
7394
X-RAY DIFFRACTION
r_angle_other_deg
1.061
2.994
8494
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.305
5
675
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.235
23.492
252
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.594
15
852
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.435
15
37
X-RAY DIFFRACTION
r_chiral_restr
0.078
0.2
850
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
6042
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1150
X-RAY DIFFRACTION
r_nbd_refined
0.205
0.2
1002
X-RAY DIFFRACTION
r_nbd_other
0.203
0.2
3620
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
2552
X-RAY DIFFRACTION
r_nbtor_other
0.092
0.2
2752
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
266
X-RAY DIFFRACTION
r_metal_ion_refined
0.038
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.206
0.2
14
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.289
0.2
53
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.169
0.2
18
X-RAY DIFFRACTION
r_mcbond_it
2.244
2
3392
X-RAY DIFFRACTION
r_mcbond_other
0.636
2
1341
X-RAY DIFFRACTION
r_mcangle_it
3.041
3
5297
X-RAY DIFFRACTION
r_scbond_it
2.28
2
2315
X-RAY DIFFRACTION
r_scangle_it
3.14
3
2087
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 (%)
1.85-1.898
0
0.302
3807
3941
96.6
1.898-1.95
0
0.251
3669
3766
97.424
1.95-2.006
0.308
292
0.236
3309
3678
97.906
2.006-2.067
0
0.21
3460
3524
98.184
2.067-2.135
0.257
292
0.207
3191
3531
98.641
2.135-2.209
0
0.198
3285
3329
98.678
2.209-2.292
0.286
284
0.208
2941
3262
98.866
2.292-2.385
0.384
18
0.202
3021
3071
98.958
2.385-2.491
0.278
235
0.206
2789
3039
99.506
2.491-2.611
0.261
204
0.201
2631
2849
99.509
2.611-2.751
0
0.209
2703
2716
99.521
2.751-2.917
0.258
159
0.212
2395
2558
99.844
2.917-3.116
0.215
146
0.204
2302
2450
99.918
3.116-3.363
0
0.199
2245
2245
100
3.363-3.679
0.231
110
0.197
1953
2065
99.903
3.679-4.106
0.197
102
0.178
1771
1874
99.947
4.106-4.726
0.194
57
0.149
1623
1680
100
4.726-5.753
0.164
49
0.188
1358
1409
99.858
5.753-7.99
0.241
80
0.216
1020
1100
100
7.99-30
0.19
34
0.197
601
635
100
+
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