Resolution: 2.15→42.64 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.961 / SU B: 7.761 / SU ML: 0.184 / Cross valid method: FREE R-VALUE / ESU R: 0.235 / ESU R Free: 0.194 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.2392
445
5.007 %
Rwork
0.1952
8442
-
all
0.197
-
-
obs
-
8887
99.23 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 69.639 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.053 Å2
0 Å2
0 Å2
2-
-
-0.064 Å2
0 Å2
3-
-
-
0.011 Å2
Refinement step
Cycle: LAST / Resolution: 2.15→42.64 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1125
0
0
23
1148
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.012
1149
X-RAY DIFFRACTION
r_angle_refined_deg
1.515
1.644
1560
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.583
5
146
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.689
24.706
51
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.339
15
223
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.958
15
5
X-RAY DIFFRACTION
r_chiral_restr
0.112
0.2
158
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
831
X-RAY DIFFRACTION
r_nbd_refined
0.226
0.2
552
X-RAY DIFFRACTION
r_nbtor_refined
0.312
0.2
802
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.164
0.2
23
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.267
0.2
77
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.237
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
5.416
6.469
581
X-RAY DIFFRACTION
r_mcangle_it
7.013
9.657
725
X-RAY DIFFRACTION
r_scbond_it
8.629
7.289
567
X-RAY DIFFRACTION
r_scangle_it
11.823
10.563
834
X-RAY DIFFRACTION
r_lrange_it
13.517
124.005
4772
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.15-2.206
0.455
31
0.388
583
X-RAY DIFFRACTION
96.3893
2.206-2.266
0.293
32
0.348
601
X-RAY DIFFRACTION
99.061
2.266-2.331
0.308
30
0.293
578
X-RAY DIFFRACTION
99.3464
2.331-2.403
0.254
29
0.252
558
X-RAY DIFFRACTION
99.1554
2.403-2.482
0.299
29
0.269
549
X-RAY DIFFRACTION
99.1424
2.482-2.568
0.317
28
0.244
527
X-RAY DIFFRACTION
99.2844
2.568-2.665
0.324
28
0.238
519
X-RAY DIFFRACTION
99.4545
2.665-2.773
0.353
26
0.24
501
X-RAY DIFFRACTION
99.6219
2.773-2.896
0.377
24
0.247
466
X-RAY DIFFRACTION
99.5935
2.896-3.037
0.295
25
0.205
468
X-RAY DIFFRACTION
99.596
3.037-3.2
0.208
23
0.206
434
X-RAY DIFFRACTION
99.5643
3.2-3.393
0.261
22
0.209
413
X-RAY DIFFRACTION
99.5423
3.393-3.626
0.23
20
0.19
396
X-RAY DIFFRACTION
99.7602
3.626-3.914
0.242
20
0.175
366
X-RAY DIFFRACTION
99.4845
3.914-4.284
0.256
17
0.17
336
X-RAY DIFFRACTION
99.7175
4.284-4.783
0.223
16
0.153
309
X-RAY DIFFRACTION
99.6933
4.783-5.512
0.168
15
0.169
281
X-RAY DIFFRACTION
100
5.512-6.722
0.354
13
0.219
241
X-RAY DIFFRACTION
100
6.722-9.391
0.12
10
0.145
193
X-RAY DIFFRACTION
100
9.391-42.64
0.176
7
0.163
122
X-RAY DIFFRACTION
99.2308
+
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