Resolution: 1.95→108.41 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.949 / SU B: 10.008 / SU ML: 0.135 / Cross valid method: THROUGHOUT / ESU R: 0.154 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21883
7379
5.1 %
RANDOM
Rwork
0.18487
-
-
-
obs
0.1866
137854
99.71 %
-
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1.1 Å / Solvent model: MASK
Displacement parameters
Biso mean: 42.812 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.75 Å2
0 Å2
1.25 Å2
2-
-
0.59 Å2
0 Å2
3-
-
-
0.66 Å2
Refinement step
Cycle: LAST / Resolution: 1.95→108.41 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
13342
0
90
823
14255
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.018
13760
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.019
12469
X-RAY DIFFRACTION
r_angle_refined_deg
1.289
1.859
18700
X-RAY DIFFRACTION
r_angle_other_deg
1.037
2.729
28837
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.331
5
1690
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.125
25.226
729
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.663
15
2260
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.322
15
34
X-RAY DIFFRACTION
r_chiral_restr
0.082
0.2
1973
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
15951
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
3109
X-RAY DIFFRACTION
r_mcbond_it
1.13
1.445
6763
X-RAY DIFFRACTION
r_mcbond_other
1.13
1.445
6762
X-RAY DIFFRACTION
r_mcangle_it
1.777
2.163
8455
X-RAY DIFFRACTION
r_mcangle_other
1.777
2.163
8453
X-RAY DIFFRACTION
r_scbond_it
1.711
1.633
6997
X-RAY DIFFRACTION
r_scbond_other
1.711
1.634
6998
X-RAY DIFFRACTION
r_scangle_other
2.733
2.373
10249
X-RAY DIFFRACTION
r_long_range_B_refined
6.419
17.65
15430
X-RAY DIFFRACTION
r_long_range_B_other
6.411
17.267
15297
LS refinement shell
Resolution: 1.95→2.001 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.332
572
-
Rwork
0.321
10049
-
obs
-
-
99.13 %
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
0.8827
-0.1526
0.0175
0.477
0.2141
1.672
0.0619
0.2459
0.024
-0.0644
-0.022
-0.0253
-0.0099
0.076
-0.0398
0.2826
0.0355
-0.123
0.3329
0.0427
0.0703
-0.397
-42.218
34.282
2
0.6846
0.174
-0.498
0.7822
-0.3648
1.7132
0.0411
0.0776
0.048
0.0081
0.0592
0.008
-0.0619
-0.0322
-0.1004
0.2976
0.0293
-0.0959
0.11
-0.0015
0.0414
44.074
0.148
32.298
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
49 - 893
2
X-RAY DIFFRACTION
2
G
48 - 892
+
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