Resolution: 2.08→77.25 Å / Cor.coef. Fo:Fc: 0.709 / Cor.coef. Fo:Fc free: 0.902 / SU B: 13.071 / SU ML: 0.183 / Cross valid method: THROUGHOUT / ESU R: 0.222 / ESU R Free: 0.197 Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.29122
1362
4.8 %
RANDOM
Rwork
0.25472
-
-
-
obs
0.25645
27169
95.98 %
-
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å
Displacement parameters
Biso mean: 45.536 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.6 Å2
-0.3 Å2
-0 Å2
2-
-
-0.6 Å2
0 Å2
3-
-
-
1.95 Å2
Refinement step
Cycle: LAST / Resolution: 2.08→77.25 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2298
0
1
352
2651
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.019
2420
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2237
X-RAY DIFFRACTION
r_angle_refined_deg
1.046
1.96
3278
X-RAY DIFFRACTION
r_angle_other_deg
0.715
3
5225
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.727
5
300
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.037
24.098
122
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.648
15
461
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.821
15
18
X-RAY DIFFRACTION
r_chiral_restr
0.062
0.2
349
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
2684
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
502
X-RAY DIFFRACTION
r_mcbond_it
4.405
1.341
1145
X-RAY DIFFRACTION
r_mcbond_other
4.364
1.336
1144
X-RAY DIFFRACTION
r_mcangle_it
5.437
1.985
1434
X-RAY DIFFRACTION
r_mcangle_other
5.435
1.992
1435
X-RAY DIFFRACTION
r_scbond_it
6.49
1.731
1275
X-RAY DIFFRACTION
r_scbond_other
6.485
1.728
1275
X-RAY DIFFRACTION
r_scangle_other
8.105
2.413
1833
X-RAY DIFFRACTION
r_long_range_B_refined
10.519
18.608
2847
X-RAY DIFFRACTION
r_long_range_B_other
10.523
17.148
2758
LS refinement shell
Resolution: 2.08→2.134 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.521
132
-
Rwork
0.387
1961
-
obs
-
-
97.26 %
Refinement TLS params.
Method: refined / Origin x: -36.431 Å / Origin y: 29.953 Å / Origin z: -2.298 Å
11
12
13
21
22
23
31
32
33
T
0.362 Å2
-0.1004 Å2
0.0083 Å2
-
0.3144 Å2
-0.0111 Å2
-
-
0.0018 Å2
L
1.4397 °2
0.2731 °2
0.0045 °2
-
2.4897 °2
0.4389 °2
-
-
2.3874 °2
S
0.0665 Å °
-0.0189 Å °
0.0298 Å °
0.0128 Å °
-0.0923 Å °
0.0465 Å °
-0.1329 Å °
-0.1353 Å °
0.0258 Å °
Refinement TLS group
Selection details: ( CHAIN A AND RESID 2:282 )
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