Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→35.73 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.946 / SU B: 9.759 / SU ML: 0.119 / Cross valid method: THROUGHOUT / ESU R: 0.21 / ESU R Free: 0.17 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20174
1992
3.1 %
RANDOM
Rwork
0.17261
-
-
-
obs
0.1735
62420
99.34 %
-
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: 48.36 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.09 Å2
0.05 Å2
0 Å2
2-
-
0.09 Å2
-0 Å2
3-
-
-
-0.29 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→35.73 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7754
0
21
370
8145
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.016
7930
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
7605
X-RAY DIFFRACTION
r_angle_refined_deg
1.261
1.804
10752
X-RAY DIFFRACTION
r_angle_other_deg
0.455
1.564
17441
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.754
5.307
1057
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
10.835
5
4
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.783
10
1293
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
1194
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
9477
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1829
X-RAY DIFFRACTION
r_mcbond_it
1.412
3.304
3980
X-RAY DIFFRACTION
r_mcbond_other
1.412
3.304
3980
X-RAY DIFFRACTION
r_mcangle_it
2.37
5.938
4968
X-RAY DIFFRACTION
r_mcangle_other
2.37
5.938
4969
X-RAY DIFFRACTION
r_scbond_it
1.712
3.57
3950
X-RAY DIFFRACTION
r_scbond_other
1.712
3.571
3951
X-RAY DIFFRACTION
r_scangle_other
2.92
6.454
5785
X-RAY DIFFRACTION
r_long_range_B_refined
5.068
32.2
8796
X-RAY DIFFRACTION
r_long_range_B_other
5.042
31.78
8710
LS refinement shell
Resolution: 2.3→2.358 Å
Rfactor
Num. reflection
% reflection
Rfree
0.225
147
-
Rwork
0.207
4478
-
obs
-
-
98.32 %
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
1.5432
0.1398
-0.6687
0.3927
0.0218
0.5579
-0.0228
0.0301
-0.072
0.0356
-0.0367
0.0184
0.0468
-0.0741
0.0595
0.1302
0.0033
-0.003
0.0392
-0.0014
0.0174
58.132
31.657
41.034
2
0.8732
0.7207
-0.3419
1.4513
-0.3667
0.51
0.007
0.0501
-0.0372
0.0058
-0.0246
0.1346
0.0977
-0.0763
0.0176
0.0797
0.0325
0.0196
0.1256
-0.0122
0.0404
50.803
45.484
40.829
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
2 - 503
2
X-RAY DIFFRACTION
2
B
2 - 503
+
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