Resolution: 1.4→10 Å / Cor.coef. Fo:Fc: 0.985 / Cor.coef. Fo:Fc free: 0.977 / SU B: 1.519 / SU ML: 0.026 / Cross valid method: THROUGHOUT / ESU R: 0.041 / ESU R Free: 0.042 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14254
4548
5 %
RANDOM
Rwork
0.11054
-
-
-
obs
0.11215
86401
97.88 %
-
all
-
90949
-
-
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: 21.236 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.21 Å2
-0 Å2
-0.04 Å2
2-
-
0.64 Å2
0 Å2
3-
-
-
-0.18 Å2
Refinement step
Cycle: LAST / Resolution: 1.4→10 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3072
0
84
382
3538
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.025
0.019
3333
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3305
X-RAY DIFFRACTION
r_angle_refined_deg
2.764
2.03
4571
X-RAY DIFFRACTION
r_angle_other_deg
1.444
3
7632
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.632
5
425
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.436
22.652
132
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.791
15
569
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.677
15
34
X-RAY DIFFRACTION
r_chiral_restr
0.249
0.2
510
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.021
3685
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
691
X-RAY DIFFRACTION
r_mcbond_it
3.205
1.586
1664
X-RAY DIFFRACTION
r_mcbond_other
3.199
1.584
1663
X-RAY DIFFRACTION
r_mcangle_it
3.697
2.392
2098
X-RAY DIFFRACTION
r_mcangle_other
3.698
2.393
2099
X-RAY DIFFRACTION
r_scbond_it
5.628
2.191
1668
X-RAY DIFFRACTION
r_scbond_other
5.627
2.191
1668
X-RAY DIFFRACTION
r_scangle_other
6.398
3.057
2411
X-RAY DIFFRACTION
r_long_range_B_refined
6.153
15.519
3981
X-RAY DIFFRACTION
r_long_range_B_other
6.154
15.527
3982
X-RAY DIFFRACTION
r_rigid_bond_restr
6.41
3
6637
X-RAY DIFFRACTION
r_sphericity_free
42.2
5
103
X-RAY DIFFRACTION
r_sphericity_bonded
14.668
5
6852
LS refinement shell
Resolution: 1.4→1.436 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.416
305
-
Rwork
0.35
5790
-
obs
-
-
90.98 %
Refinement TLS params.
Method: refined / Origin x: -12.7564 Å / Origin y: 23.2005 Å / Origin z: 2.7606 Å
11
12
13
21
22
23
31
32
33
T
0.004 Å2
-0.0003 Å2
-0.0047 Å2
-
0.0064 Å2
0 Å2
-
-
0.0072 Å2
L
0.0029 °2
0.0007 °2
0.0016 °2
-
0.0002 °2
0.0004 °2
-
-
0.0011 °2
S
0 Å °
-0.0004 Å °
0.001 Å °
-0 Å °
0.0005 Å °
0.0002 Å °
0.0009 Å °
-0.0001 Å °
-0.0005 Å °
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
4 - 404
2
X-RAY DIFFRACTION
1
A
900 - 908
3
X-RAY DIFFRACTION
1
A
1001 - 1382
+
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