Resolution: 2.67→49.35 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.887 / SU B: 18.909 / SU ML: 0.213 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.687 / ESU R Free: 0.317 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. POOR DENSITY FOR REGION 139-143 IN CHAIN A AND B. UNACCOUNTED DIFFERENCE DENSITY NEXT TO ASP102 AND ARG105 CURRENTLY MODELED AS WATER. ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. POOR DENSITY FOR REGION 139-143 IN CHAIN A AND B. UNACCOUNTED DIFFERENCE DENSITY NEXT TO ASP102 AND ARG105 CURRENTLY MODELED AS WATER. UNACCOUNTED DENSITY NEXT TO ARG14 CTP AND LYS201 MODELLED AS ACETATE (PRESENT IN CRYSTALIZATION SOLUTION). HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24783
1313
7.3 %
RANDOM
Rwork
0.19879
-
-
-
obs
0.20234
16781
98.26 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 32.048 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.9 Å2
0.95 Å2
0 Å2
2-
-
1.9 Å2
0 Å2
3-
-
-
-2.85 Å2
Refinement step
Cycle: LAST / Resolution: 2.67→49.35 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3434
0
68
119
3621
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
3570
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3336
X-RAY DIFFRACTION
r_angle_refined_deg
1.405
1.981
4843
X-RAY DIFFRACTION
r_angle_other_deg
0.778
3
7677
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.071
5
439
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.267
22.886
149
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.021
15
603
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.369
15
28
X-RAY DIFFRACTION
r_chiral_restr
0.075
0.2
551
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
3905
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
739
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
784
X-RAY DIFFRACTION
r_nbd_other
0.179
0.2
3548
X-RAY DIFFRACTION
r_nbtor_other
0.085
0.2
2293
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.173
0.2
158
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.262
0.2
19
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.151
0.2
41
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.127
0.2
8
X-RAY DIFFRACTION
r_mcbond_it
0.411
1.5
2268
X-RAY DIFFRACTION
r_mcbond_other
0.082
1.5
896
X-RAY DIFFRACTION
r_mcangle_it
0.672
2
3529
X-RAY DIFFRACTION
r_scbond_it
0.984
3
1479
X-RAY DIFFRACTION
r_scangle_it
1.617
4.5
1314
X-RAY DIFFRACTION
r_nbtor_refined
0.182
0.2
1707
Refine LS restraints NCS
Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION
Ens-ID
Number
Type
Rms dev position (Å)
Weight position
1
2016
mediumpositional
0.43
0.5
1
2016
mediumthermal
0.38
2
2
138
mediumpositional
0.37
0.5
2
138
mediumthermal
0.21
2
3
1114
mediumpositional
0.32
0.5
3
1114
mediumthermal
0.33
2
LS refinement shell
Resolution: 2.67→2.739 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.382
90
7.01 %
Rwork
0.301
1193
-
obs
-
-
97.34 %
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
3.302
0.7326
-0.5502
1.9374
-0.3547
1.8659
0.041
0.1991
-0.2372
-0.0644
0.0365
-0.1528
0.1025
0.1967
-0.0775
-0.1604
-0.0301
0.0003
-0.1655
-0.0252
-0.0772
-9.5182
118.4907
-7.6958
2
34.6953
-10.3424
-9.0628
26.5539
13.7616
7.5791
0.0254
-1.5617
0.609
0.9742
-0.2704
1.2935
-1.1225
-0.1063
0.245
0.3235
0.0101
0.0892
0.0135
0.0459
0.1204
-36.1449
117.3161
10.7784
3
2.1879
0.2717
0.2528
3.2666
-0.6837
2.3441
0.0536
0.0565
-0.207
-0.0356
0.0291
0.0126
0.128
-0.0658
-0.0827
-0.1456
-0.0528
-0.0383
-0.0998
0.0031
-0.1034
-21.4555
117.5078
-5.5236
4
2.2418
1.8705
-0.1232
4.8851
0.3268
0.5181
0.2151
-0.253
-0.2617
0.5031
-0.2854
-0.2023
0.2354
0.0393
0.0703
0.005
-0.0716
-0.0284
-0.0152
0.0364
-0.0411
-34.7962
92.1686
6.9232
5
7.8673
-0.6962
7.9298
38.6958
-5.9743
8.7123
0.3661
0.2086
0.5069
-1.448
0.5851
1.8251
-0.7626
-1.9344
-0.9513
-0.1353
0.0513
-0.0038
0.3486
0.1627
0.27
-34.4
120.5216
-8.3803
6
2.1988
2.0084
-0.3784
4.2603
1.2653
2.1923
0.2819
0.0286
0.1091
0.6479
-0.178
0.0563
0.1984
-0.0869
-0.1039
0.0083
-0.0697
-0.0087
-0.0466
0.015
-0.0612
-33.4648
104.8904
6.4067
Refinement TLS group
Refine-ID: X-RAY DIFFRACTION / Selection: ALL
ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
1
A
A
1 - 135
13 - 147
2
2
A
A
136 - 144
148 - 156
3
3
A
A
145 - 219
157 - 231
4
4
B
B
1 - 135
13 - 147
5
5
B
B
136 - 144
148 - 156
6
6
B
B
145 - 218
157 - 230
+
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