Resolution: 2.19→35 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.917 / SU B: 10.668 / SU ML: 0.135 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.182 / ESU R Free: 0.178 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS GROUPS WERE DEFINED USING THE TLSMD SERVER: J.PAINTER & E.A.MERRITT (2006) ACTA CRYST. D62, 439-450, J.PAINTER & E.A.MERRITT (2006) J. ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS GROUPS WERE DEFINED USING THE TLSMD SERVER: J.PAINTER & E.A.MERRITT (2006) ACTA CRYST. D62, 439-450, J.PAINTER & E.A.MERRITT (2006) J.APPL.CRYST. 39, 109-111. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.232
1404
5 %
RANDOM
Rwork
0.172
-
-
-
all
0.175
27942
-
-
obs
0.175
27942
98.94 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 29.408 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.8 Å2
0 Å2
0 Å2
2-
-
-2.19 Å2
0 Å2
3-
-
-
0.39 Å2
Refinement step
Cycle: LAST / Resolution: 2.19→35 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2923
0
33
129
3085
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.022
3074
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2079
X-RAY DIFFRACTION
r_angle_refined_deg
1.043
1.973
4156
X-RAY DIFFRACTION
r_angle_other_deg
0.825
3.001
5092
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.344
5
371
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.164
25.436
149
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.769
15
570
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.21
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
456
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
3388
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
596
X-RAY DIFFRACTION
r_nbd_refined
0.19
0.2
700
X-RAY DIFFRACTION
r_nbd_other
0.17
0.2
2181
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
1557
X-RAY DIFFRACTION
r_nbtor_other
0.083
0.2
1421
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.126
0.2
126
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.085
0.2
7
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.27
0.2
17
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.094
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
2.067
2.5
2347
X-RAY DIFFRACTION
r_mcbond_other
0.368
2.5
740
X-RAY DIFFRACTION
r_mcangle_it
2.686
5
2969
X-RAY DIFFRACTION
r_scbond_it
4.349
5
1420
X-RAY DIFFRACTION
r_scangle_it
5.854
8
1187
LS refinement shell
Resolution: 2.19→2.245 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.352
101
-
Rwork
0.254
1705
-
all
-
1806
-
obs
-
1806
88.88 %
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
9.9294
-12.3489
-0.0499
15.3826
-0.1076
1.1763
0.6902
0.5294
-0.3019
-1.1289
-0.6155
0.626
0.0599
-0.225
-0.0747
0.097
-0.0236
-0.0107
0.0811
-0.0447
0.0902
10.657
5.55
18.163
2
4.7051
1.0044
-3.3133
2.7543
0.0753
3.9261
-0.2299
0.2553
-0.3814
-0.0614
0.094
0.1684
0.1186
-0.2226
0.1359
0.0603
-0.0092
0.0196
0.0701
-0.0378
0.1349
5.268
8.688
29.526
3
1.9559
-0.2557
0.9522
2.5853
0.3784
1.4778
0.1272
-0.2646
-0.1006
0.788
-0.1063
-0.3009
0.4608
0.0845
-0.0209
0.3151
-0.0714
-0.0462
0.0518
0.0209
-0.0012
30.768
9.745
44.167
4
7.614
-2.3391
-1.3021
1.4163
0.288
0.4771
0.0689
-0.7421
0.057
0.6654
0.0246
-0.1856
0.0379
0.2471
-0.0935
0.2286
-0.1339
-0.0163
0.1186
-0.0236
-0.0142
30.834
20.102
46.363
5
30.8852
9.2192
10.8639
6.9125
1.5476
13.4262
0.3537
-0.3222
-0.9891
0.2653
-0.0412
-0.8026
0.4405
0.3599
-0.3125
0.0606
0.0271
-0.065
0.0249
0.016
0.0872
39.66
7.552
33.728
6
1.1625
0.2343
0.5136
1.609
0.3611
1.1435
0.0081
0.0741
-0.0474
0.0521
0.0524
-0.2839
-0.004
0.2017
-0.0606
0.0522
-0.026
0.0295
0.0956
-0.0011
0.0932
33.26
12.81
27.623
7
0.8937
0.302
-0.7156
4.0756
2.2199
3.1113
0.0576
-0.1268
0.052
-0.0249
-0.053
-0.2073
-0.2415
0.2822
-0.0046
0.0615
-0.1351
-0.0112
0.1013
0.0178
0.0598
37.56
29.64
30.468
8
1.519
1.1395
-0.0985
1.7296
0.0823
1.0888
0.0006
0.0455
0.2827
-0.1052
-0.0307
0.1288
-0.346
0.0364
0.0301
0.1436
-0.077
0.001
0.0125
0.0178
0.1064
24.778
36.634
29.282
9
1.1753
0.4726
0.7535
2.5512
-0.1454
1.1365
0.1152
-0.0605
0.1562
0.265
-0.1569
0.3334
-0.0932
-0.0257
0.0417
0.0836
-0.0421
0.0604
0.0377
-0.0316
0.1001
15.258
23.577
35.254
10
2.7364
0.5173
-1.2922
3.338
-0.2479
1.5509
0.0641
0.1869
0.0409
-0.3231
-0.1119
0.3271
-0.1577
-0.0189
0.0478
0.0593
-0.01
-0.0283
0.0935
-0.011
0.0982
14.27
19.204
21.584
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
X-RAY DIFFRACTION
1
A
A
4 - 15
12 - 23
2
X-RAY DIFFRACTION
2
A
A
16 - 38
24 - 46
3
X-RAY DIFFRACTION
3
A
A
39 - 79
47 - 87
4
X-RAY DIFFRACTION
4
A
A
80 - 99
88 - 107
5
X-RAY DIFFRACTION
5
A
A
100 - 110
108 - 118
6
X-RAY DIFFRACTION
6
A
A
111 - 172
119 - 180
7
X-RAY DIFFRACTION
7
A
A
173 - 210
181 - 218
8
X-RAY DIFFRACTION
8
A
A
211 - 270
219 - 278
9
X-RAY DIFFRACTION
9
A
A
271 - 324
279 - 332
10
X-RAY DIFFRACTION
10
A
A
325 - 363
333 - 371
+
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