Resolution: 1.65→35.93 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.96 / SU B: 3.17 / SU ML: 0.053 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.08 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1, RESIDUES A77-79 HAVE AMBIGUOUS DIFFERENCE DENSITY AROUND THEM AND MAY BE MISTRACED; RESIDUE A78 WAS OMITTED. RESIDUE A163 HAS AMBIGUOUS SIDECHAIN DENSITY. RESIDUES A147-148 MAY HAVE AN ...Details: 1, RESIDUES A77-79 HAVE AMBIGUOUS DIFFERENCE DENSITY AROUND THEM AND MAY BE MISTRACED; RESIDUE A78 WAS OMITTED. RESIDUE A163 HAS AMBIGUOUS SIDECHAIN DENSITY. RESIDUES A147-148 MAY HAVE AN ALTERNATIVE BACKBONE CONFORMATION, THAT WAS TOO AMBIGUOUS TO TRACE. THE ATOM 1 WAS BUILT AS CHLORINE BECAUSE IT PROVIDES THE BEST ELECTRONIC FIT FOR THE DIFFERENCE DENSITY, WHILE DISTANCES TO NEIGHBOURING WATERS ARE TOO LARGE FOR ISOELECTRONIC CATIONS. A POSSIBLE EXPLANATION FOR ITS PRESENCE IN THE UNCHARGED SITE IS THE LIKELY DIPOLE OF THE ADJACENT HELIX. 2, HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18762
2036
5 %
RANDOM
Rwork
0.15768
-
-
-
obs
0.15918
38297
95.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 27.161 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.67 Å2
0 Å2
0 Å2
2-
-
1.31 Å2
0 Å2
3-
-
-
-1.98 Å2
Refinement step
Cycle: LAST / Resolution: 1.65→35.93 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2090
0
1
295
2386
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
2155
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2004
X-RAY DIFFRACTION
r_angle_refined_deg
1.409
1.955
2912
X-RAY DIFFRACTION
r_angle_other_deg
0.755
3
4657
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.544
5
263
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.186
23.939
99
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.127
15
392
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.53
15
16
X-RAY DIFFRACTION
r_chiral_restr
0.083
0.2
326
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2365
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
431
X-RAY DIFFRACTION
r_nbd_refined
0.21
0.2
393
X-RAY DIFFRACTION
r_nbd_other
0.181
0.2
2008
X-RAY DIFFRACTION
r_nbtor_other
0.082
0.2
1268
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.236
0.2
238
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.2
0.2
28
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.245
0.2
119
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.26
0.2
40
X-RAY DIFFRACTION
r_mcbond_it
0.959
1.5
1321
X-RAY DIFFRACTION
r_mcangle_it
1.759
2
2142
X-RAY DIFFRACTION
r_scbond_it
2.522
3
834
X-RAY DIFFRACTION
r_scangle_it
4.32
4.5
770
LS refinement shell
Resolution: 1.65→1.693 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.276
121
5.38 %
Rwork
0.277
2128
-
Refinement TLS params.
Method: refined / Origin x: 8.823 Å / Origin y: 32.636 Å / Origin z: 20.851 Å
11
12
13
21
22
23
31
32
33
T
-0.1419 Å2
0.0143 Å2
-0.0017 Å2
-
-0.0695 Å2
-0.0001 Å2
-
-
-0.0558 Å2
L
0.1862 °2
0.2131 °2
-0.0032 °2
-
0.834 °2
-0.0158 °2
-
-
0.6055 °2
S
-0.0096 Å °
-0.0225 Å °
-0.0518 Å °
0.0403 Å °
0.027 Å °
-0.1607 Å °
0.065 Å °
0.0973 Å °
-0.0173 Å °
Refinement TLS group
Selection: ALL
+
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