Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→22.31 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.918 / SU B: 13.839 / SU ML: 0.182 / Cross valid method: THROUGHOUT / ESU R: 0.176 / ESU R Free: 0.161 / 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
0.24512
1380
4.9 %
RANDOM
Rwork
0.2043
-
-
-
obs
0.20632
26538
99.84 %
-
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: 28.553 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.65 Å2
0.33 Å2
-0 Å2
2-
-
0.65 Å2
-0 Å2
3-
-
-
-2.12 Å2
Refinement step
Cycle: LAST / Resolution: 2→22.31 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2499
0
130
126
2755
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.016
2683
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
2443
X-RAY DIFFRACTION
r_angle_refined_deg
1.143
1.811
3655
X-RAY DIFFRACTION
r_angle_other_deg
0.453
1.556
5658
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.736
5.242
351
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
3.413
5
20
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.117
10
409
X-RAY DIFFRACTION
r_chiral_restr
0.052
0.2
403
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
3206
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
512
X-RAY DIFFRACTION
r_mcbond_it
1.309
1.371
1339
X-RAY DIFFRACTION
r_mcbond_other
1.304
1.371
1339
X-RAY DIFFRACTION
r_mcangle_it
1.934
2.047
1672
X-RAY DIFFRACTION
r_mcangle_other
1.935
2.049
1673
X-RAY DIFFRACTION
r_scbond_it
2.456
1.776
1344
X-RAY DIFFRACTION
r_scbond_other
2.455
1.775
1343
X-RAY DIFFRACTION
r_scangle_other
3.769
2.552
1984
X-RAY DIFFRACTION
r_long_range_B_refined
5.445
19.545
3011
X-RAY DIFFRACTION
r_long_range_B_other
5.425
18.94
2994
LS refinement shell
Resolution: 2→2.052 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.366
107
-
Rwork
0.362
1914
-
obs
-
-
99.7 %
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
1.4563
0.5377
-0.0763
0.9485
-0.168
0.5511
0.0195
0.0126
0.0093
0.0346
-0.0028
0.0111
0.0167
0.0181
-0.0166
0.0194
0.0028
-0.0086
0.002
0.0133
0.2175
1.995
38.049
-6.53
2
2.056
0.2379
0.1507
0.2897
0.1935
0.1438
0.0569
-0.3014
-0.0705
0.0779
-0.0515
0.0633
0.0354
-0.0154
-0.0053
0.0826
-0.0172
0.0212
0.1245
0.0027
0.2711
-3.835
29.379
18.159
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 162
2
X-RAY DIFFRACTION
2
B
1 - 172
+
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