Resolution: 2→36.526 Å / SU ML: 0.17 / σ(F): 1.39 / Phase error: 20.77 / Stereochemistry target values: ML Details: THE CARBOXYL GROUP ON PS114 (A06) IS UNRESOLVED AND NOT INCLUDED.
Rfactor
Num. reflection
% reflection
Rfree
0.1977
309
1.6 %
Rwork
0.1605
-
-
obs
0.1611
19306
93.59 %
Solvent computation
Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 58.501 Å2 / ksol: 0.4 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-0.1938 Å2
0 Å2
0.8616 Å2
2-
-
1.9448 Å2
0 Å2
3-
-
-
-1.751 Å2
Refinement step
Cycle: LAST / Resolution: 2→36.526 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2228
0
62
106
2396
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.006
2361
X-RAY DIFFRACTION
f_angle_d
1.095
3214
X-RAY DIFFRACTION
f_dihedral_angle_d
12.654
861
X-RAY DIFFRACTION
f_chiral_restr
0.073
356
X-RAY DIFFRACTION
f_plane_restr
0.005
400
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2-2.5197
0.2243
148
0.1644
9619
X-RAY DIFFRACTION
96
2.5197-36.5324
0.1874
161
0.1588
9378
X-RAY DIFFRACTION
92
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
4.2296
-1.5305
-0.559
1.122
0.0289
0.1343
0.0392
0.0662
0.6727
0.1357
-0.0975
-0.1617
-0.1734
0.0569
0.0539
0.0761
-0.0155
-0.0218
0.1686
-0.0103
0.1479
13.1388
-19.9931
-7.3757
2
2.0934
1.1809
-0.0868
0.8903
-0.222
0.5103
0.2159
-0.5567
-0.0782
0.3431
-0.1936
-0.1687
-0.1602
0.1369
-0.0052
0.1555
-0.1094
-0.0182
0.254
-0.0417
0.1297
14.5627
-15.9997
-9.4736
3
0.854
-0.3428
-0.9912
2.8112
1.7009
2.48
0.1352
-0.0791
0.2866
-0.0773
-0.2437
0.4395
-0.3994
-0.1258
0.0856
0.15
-0.0218
0.0142
0.1649
-0.0221
0.1659
17.3502
-13.5704
-23.6671
4
0.9502
0.1297
-0.0268
1.1283
0.1997
0.8341
0.0311
0.0082
0.2033
-0.1044
-0.2113
0.0366
-0.12
-0.0463
0.0828
0.1109
-0.0149
0.0121
0.1308
-0.0235
0.1308
13.229
-17.9085
-13.406
5
1.014
-0.1461
-0.1745
0.0788
0.2814
1.5762
-0.0238
-0.0429
0.0144
0.0815
0.0068
0.0676
-0.0135
-0.0529
0.0266
0.0737
0.0055
-0.0185
0.0692
-0.0034
0.116
23.5861
-23.9858
-28.3553
6
1.2532
0.13
0.6402
0.6878
-0.0032
1.0467
0.0251
0.1024
-0.0889
-0.0416
-0.0616
-0.2275
0.04
0.121
0.0399
0.0723
0.0126
-0.0153
0.0587
0.0016
0.1264
36.6767
-25.4066
-33.4107
7
1.3629
-0.1507
-0.3708
0.596
-0.0217
1.5774
-0.2025
0.2348
-0.3158
-0.1782
0.0617
0.163
0.1483
-0.2675
0.1231
0.1006
-0.0267
-0.0164
0.1273
-0.0383
0.1717
18.6488
-33.224
-38.3869
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESID75:99)
2
X-RAY DIFFRACTION
2
(CHAINAANDRESID100:123)
3
X-RAY DIFFRACTION
3
(CHAINAANDRESID124:142)
4
X-RAY DIFFRACTION
4
(CHAINAANDRESID143:166)
5
X-RAY DIFFRACTION
5
(CHAINAANDRESID167:243)
6
X-RAY DIFFRACTION
6
(CHAINAANDRESID244:331)
7
X-RAY DIFFRACTION
7
(CHAINAANDRESID332:359)
+
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