Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 19, 2010 / Details: bent collimating mirror and toroid
Radiation
Monochromator: Si(III) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9786 Å / Relative weight: 1
Reflection
Resolution: 2.45→50 Å / Num. obs: 53936 / % possible obs: 99.7 % / Redundancy: 15.4 % / Biso Wilson estimate: 29.5 Å2 / Rmerge(I) obs: 0.075 / Net I/σ(I): 49.3
Reflection shell
Resolution: 2.45→2.49 Å / Redundancy: 13.1 % / Rmerge(I) obs: 0.199 / Mean I/σ(I) obs: 14 / Num. unique all: 2512 / % possible all: 93.4
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
PHENIX-AUTOSOL
modelbuilding
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
PHENIX-AUTOSOL
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.45→45.54 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.896 / SU B: 15.684 / SU ML: 0.202 / Cross valid method: THROUGHOUT / ESU R: 0.728 / ESU R Free: 0.286 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24115
1471
5.1 %
RANDOM
Rwork
0.19277
-
-
-
obs
0.19534
27528
99.5 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 26.264 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.01 Å2
0 Å2
0 Å2
2-
-
0.01 Å2
0 Å2
3-
-
-
-0.02 Å2
Refinement step
Cycle: LAST / Resolution: 2.45→45.54 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5910
0
16
242
6168
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.02
6085
X-RAY DIFFRACTION
r_angle_refined_deg
1.169
1.969
8274
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.273
5
785
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.622
24.821
251
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.589
15
882
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.688
15
23
X-RAY DIFFRACTION
r_chiral_restr
0.073
0.2
933
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
4585
LS refinement shell
Resolution: 2.452→2.516 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.311
97
-
Rwork
0.244
1755
-
obs
-
-
97.99 %
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
2.2083
-0.2652
-0.1117
0.2028
0.2419
1.524
-0.0447
-0.573
0.0392
0.0378
0.0047
0.1462
0.2208
-0.1619
0.04
0.0466
0.009
-0.0016
0.3686
-0.0637
0.1576
21.025
50.833
87.488
2
2.1093
0.328
1.0695
0.2787
0.4183
0.8517
0.1297
-0.2504
-0.1261
-0.0068
-0.0555
-0.0016
0.1078
-0.1176
-0.0742
0.1909
0.0027
-0.0085
0.295
0.0025
0.172
30.229
44.988
77.772
3
2.72
-0.8773
1.5032
2.2393
1.1638
3.0174
0.2129
0.0621
-0.3539
0.0495
-0.1554
0.1817
0.1836
-0.4487
-0.0575
0.2238
-0.0457
-0.0468
0.2619
-0.0476
0.2216
13.517
42.506
57.136
4
1.5278
0.1034
-0.0577
1.4468
-0.1354
1.015
-0.0456
-0.0067
0.1358
-0.1599
0.0073
0.0684
-0.1011
-0.0017
0.0383
0.1586
0.0226
-0.0558
0.2215
-0.0048
0.1954
22.939
60.764
62.835
5
0.9741
0.2914
-0.0385
0.3604
-0.6389
1.5162
-0.005
-0.3957
-0.0509
-0.0019
-0.0334
0.0159
-0.0198
-0.1212
0.0385
0.1051
-0.0039
-0.0065
0.3399
-0.0285
0.1779
20.866
47.675
82.003
6
3.0077
-0.539
0.1191
2.5896
0.7334
1.6678
-0.0022
-0.7579
0.5274
-0.1059
-0.0936
0.1453
-0.157
-0.0812
0.0958
0.0248
-0.002
-0.0064
0.4013
-0.1663
0.1881
22.503
58.788
88.712
7
5.4748
-0.4867
-0.1875
1.2021
-0.3436
0.5765
0.061
-0.3757
0.5698
-0.0198
-0.0697
-0.0402
-0.0205
-0.0755
0.0087
0.096
0.0098
-0.0269
0.3145
-0.1516
0.1134
29.604
57.192
87.12
8
0.9222
0.1631
0.7262
1.1351
1.0876
1.5201
-0.0638
-0.4006
0.333
0.0381
-0.0064
-0.0518
0.0677
-0.2476
0.0702
0.093
0.0456
-0.0079
0.434
-0.1315
0.2261
38.144
56.118
92.147
9
1.9681
-0.1393
-0.4679
0.4933
0.4476
1.5819
-0.031
-0.2127
0.2598
-0.0874
-0.0071
-0.0834
-0.0935
-0.1076
0.038
0.0962
0.0249
-0.0276
0.2591
-0.0619
0.163
39.627
56.24
82.437
10
1.4898
0.3015
0.0892
0.3317
-0.519
1.5974
0.0191
0.2495
0.1786
-0.0876
-0.1944
-0.1109
0.1483
0.4956
0.1752
0.092
0.0372
0.0458
0.3698
0.1048
0.1786
78.21
54.314
73.655
11
1.8263
-1.0124
1.3258
0.9576
-0.8787
1.0772
0.0761
-0.0008
-0.0286
-0.0035
-0.0392
-0.0555
0.1351
-0.0038
-0.0369
0.1798
0.0118
-0.01
0.2291
-0.0042
0.1767
73.892
42.569
88.099
12
5.9777
-3.2743
-1.674
4.1304
1.0468
0.8104
-0.1135
-0.5818
0.8341
0.2962
0.0739
-0.4268
-0.0867
-0.1693
0.0396
0.1584
0.0981
-0.1237
0.4643
-0.2249
0.3165
68.912
53.857
101.445
13
6.3773
-0.4296
0.0322
0.075
-0.36
3.4187
-0.1556
-0.4331
0.9848
0.1078
0.0396
-0.1091
-0.6928
-0.0606
0.116
0.2704
0.0188
-0.0792
0.217
-0.1392
0.33
77.654
59.582
102.499
14
0.4061
1.0049
-0.893
7.0179
-3.0645
7.7662
-0.0722
-0.1281
0.165
0.071
-0.2845
-0.3044
-0.4002
0.4317
0.3567
0.1131
-0.0298
-0.0858
0.242
-0.0096
0.2741
85.742
55.069
97.477
15
0.7909
-0.744
0.8407
0.7312
-0.618
1.9287
0.0908
0.3362
0.1804
-0.0989
-0.3202
-0.161
0.1426
0.3284
0.2294
0.1232
0.0572
0.0317
0.3102
0.0727
0.1991
76.387
47.738
76.906
16
2.0806
0.6382
1.2348
2.8642
0.1595
1.01
-0.0722
0.1438
0.5215
0.0544
-0.1934
-0.2134
-0.0965
0.2556
0.2656
0.082
-0.0086
-0.0361
0.2699
0.1161
0.2817
76.084
62.174
76.532
17
1.5487
-0.6915
0.1584
0.5228
-0.4266
0.648
-0.0806
0.0507
0.2557
0.035
-0.0646
-0.1322
-0.0087
0.0711
0.1452
0.1308
-0.0037
-0.0126
0.2578
0.025
0.2308
65.231
59.093
75.724
18
2.5406
-0.2689
-0.7483
1.3928
-0.8028
2.419
-0.0831
-0.0246
0.3055
0.0228
-0.0919
-0.0892
-0.0982
0.0337
0.175
0.081
0.0036
-0.0416
0.1636
-0.0117
0.1947
59.479
58.505
76.878
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
2 - 36
2
X-RAY DIFFRACTION
2
A
37 - 90
3
X-RAY DIFFRACTION
3
A
91 - 113
4
X-RAY DIFFRACTION
4
A
114 - 190
5
X-RAY DIFFRACTION
5
A
191 - 245
6
X-RAY DIFFRACTION
6
A
246 - 290
7
X-RAY DIFFRACTION
7
A
291 - 331
8
X-RAY DIFFRACTION
8
A
332 - 362
9
X-RAY DIFFRACTION
9
A
363 - 397
10
X-RAY DIFFRACTION
10
B
2 - 35
11
X-RAY DIFFRACTION
11
B
36 - 136
12
X-RAY DIFFRACTION
12
B
137 - 156
13
X-RAY DIFFRACTION
13
B
157 - 180
14
X-RAY DIFFRACTION
14
B
181 - 194
15
X-RAY DIFFRACTION
15
B
195 - 244
16
X-RAY DIFFRACTION
16
B
245 - 291
17
X-RAY DIFFRACTION
17
B
292 - 355
18
X-RAY DIFFRACTION
18
B
356 - 398
+
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