A: Thiol:disulfide interchange protein B: Thiol:disulfide interchange protein C: Thiol:disulfide interchange protein D: Thiol:disulfide interchange protein E: Thiol:disulfide interchange protein F: Thiol:disulfide interchange protein
Resolution: 1.99→53.9 Å / σ(F): 1.96 / Phase error: 30.23 / Stereochemistry target values: ML Details: Used twin target function (h,-h-k,-l) implemented in phenix.refine
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1962
4816
5.09 %
RANDOM
Rwork
0.1617
-
-
-
obs
0.1676
94693
99.91 %
-
all
-
94693
-
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.99→53.9 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8783
0
0
371
9154
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
9003
X-RAY DIFFRACTION
f_angle_d
0.74
12225
X-RAY DIFFRACTION
f_dihedral_angle_d
15.233
3275
X-RAY DIFFRACTION
f_chiral_restr
0.042
1368
X-RAY DIFFRACTION
f_plane_restr
0.003
1592
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9891-2.0233
0.3191
258
0.2786
4466
X-RAY DIFFRACTION
94
2.0233-2.0601
0.2839
233
0.2692
4497
X-RAY DIFFRACTION
95
2.0601-2.0998
0.2816
265
0.2402
4475
X-RAY DIFFRACTION
94
2.0998-2.1426
0.275
226
0.2377
4536
X-RAY DIFFRACTION
95
2.1426-2.1892
0.2587
216
0.2331
4487
X-RAY DIFFRACTION
95
2.1892-2.2401
0.242
256
0.2259
4505
X-RAY DIFFRACTION
95
2.2401-2.2961
0.2558
265
0.2256
4465
X-RAY DIFFRACTION
94
2.2961-2.3582
0.2607
195
0.2159
4535
X-RAY DIFFRACTION
96
2.3582-2.4275
0.2533
212
0.2014
4544
X-RAY DIFFRACTION
96
2.4275-2.5059
0.2407
225
0.2051
4481
X-RAY DIFFRACTION
95
2.5059-2.5954
0.1903
228
0.1959
4539
X-RAY DIFFRACTION
95
2.5954-2.6993
0.2194
274
0.1968
4475
X-RAY DIFFRACTION
94
2.6993-2.8221
0.2074
264
0.1809
4422
X-RAY DIFFRACTION
94
2.8221-2.9708
0.2242
238
0.1819
4513
X-RAY DIFFRACTION
95
2.9708-3.1568
0.1898
249
0.1704
4509
X-RAY DIFFRACTION
95
3.1568-3.4003
0.1983
223
0.1597
4525
X-RAY DIFFRACTION
95
3.4003-3.7421
0.1768
241
0.1311
4461
X-RAY DIFFRACTION
95
3.7421-4.2826
0.1706
284
0.1225
4475
X-RAY DIFFRACTION
94
4.2826-5.3919
0.1682
242
0.1122
4471
X-RAY DIFFRACTION
94
5.3919-33.3857
0.1604
221
0.1379
4483
X-RAY DIFFRACTION
95
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
1.1846
0.531
0.0476
1.903
0.0533
1.5216
0.0576
-0.0001
-0.0557
-0
0.049
0.1446
0.1153
-0.0472
-0.113
0.2072
-0.0331
-0.002
0.1551
-0.0023
0.173
34.4831
-33.7038
-4.5534
2
1.0953
0.4337
-0.2827
2.1697
-0.4857
2.1496
-0.0432
0.0498
-0.0864
0.0416
0.0685
0.1108
0.0891
-0.0836
-0.0357
0.2153
-0.0316
-0.007
0.1723
0.0159
0.202
-1.1619
-66.016
-16.0319
3
1.3579
1.1031
0.0212
2.6509
0.2079
1.7695
0.0105
-0.0739
-0.1847
0.0071
0.0634
-0.226
0.2088
0.145
-0.0657
0.1815
0.0156
0.0045
0.2266
-0.026
0.1908
50.5072
-40.7321
-29.2817
4
2.7112
0.1452
0.3851
1.6191
0.2436
3.654
0.0079
0.1705
-0.3463
-0.13
0.0846
-0.1603
0.358
0.4185
-0.0694
0.3078
-0.007
-0.018
0.2722
0.0018
0.2391
8.8589
-64.291
-40.4884
5
1.6835
0.947
-0.1057
2.2837
0.2731
1.8689
-0.0291
0.1852
0.1209
0.0723
0.0706
0.1363
-0.072
-0.0236
-0.0452
0.2158
-0.0255
-0.0102
0.2408
0.01
0.2622
36.5246
-86.1349
-14.885
6
1.0669
-0.2743
0.157
0.7411
-0.2623
1.3154
0.0433
-0.1369
0.0784
0.2489
0.0309
0.0981
-0.1352
-0.1174
-0.0663
0.4559
-0.013
0.0015
0.2476
-0.0064
0.3197
32.9844
-79.4615
10.1017
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A'
2
X-RAY DIFFRACTION
2
chain 'B'
3
X-RAY DIFFRACTION
3
chain 'C'
4
X-RAY DIFFRACTION
4
chain 'D'
5
X-RAY DIFFRACTION
5
chain 'E'
6
X-RAY DIFFRACTION
6
chain 'F'
+
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