Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jan 23, 2008 Details: White beam slits, cryo-cooled first and sagittally bent second crystal of double crystal monochromator (DCM), vertically focusing mirror (VFM)
Radiation
Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 2.2→40 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.956 / SU B: 15.915 / SU ML: 0.187 / Cross valid method: THROUGHOUT / ESU R Free: 0.186 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2366
2064
5 %
RANDOM
Rwork
0.18663
-
-
-
all
0.18907
41410
-
-
obs
0.18907
39066
98.83 %
-
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: 59.565 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.75 Å2
0 Å2
0 Å2
2-
-
1.75 Å2
0 Å2
3-
-
-
-3.5 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→40 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4510
0
10
231
4751
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
4581
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3072
X-RAY DIFFRACTION
r_angle_refined_deg
1.401
1.961
6213
X-RAY DIFFRACTION
r_angle_other_deg
0.974
3
7462
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.082
5
596
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.895
22.581
186
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.015
15
756
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.633
15
48
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
746
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
5140
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
924
X-RAY DIFFRACTION
r_nbd_refined
0.181
0.2
810
X-RAY DIFFRACTION
r_nbd_other
0.195
0.2
3257
X-RAY DIFFRACTION
r_nbtor_refined
0.161
0.2
2200
X-RAY DIFFRACTION
r_nbtor_other
0.086
0.2
2523
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.182
0.2
153
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.32
0.2
18
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.232
0.2
36
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.131
0.2
5
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.654
1.5
3862
X-RAY DIFFRACTION
r_mcbond_other
0.11
1.5
1240
X-RAY DIFFRACTION
r_mcangle_it
0.776
2
4812
X-RAY DIFFRACTION
r_scbond_it
1.423
3
1758
X-RAY DIFFRACTION
r_scangle_it
2.036
4.5
1401
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.2→2.257 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.477
140
-
Rwork
0.442
2686
-
obs
-
-
93.7 %
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
7.4712
-3.4333
-0.4591
5.719
-2.1064
1.4188
0.01
0.0247
0.5063
-0.0052
0.0195
-0.2955
-0.6388
-0.1189
-0.0295
-0.016
-0.1823
0.1607
-0.3196
-0.0298
-0.2352
25.3195
13.2088
52.1076
2
6.0933
-1.0362
0.666
2.4658
-1.3165
0.7052
0.0132
-0.1473
0.1375
0.0198
0.0437
-0.2473
-0.4503
0.0105
-0.0569
-0.0078
-0.1566
0.184
-0.2185
-0.0291
-0.2179
24.4964
11.5947
54.4534
3
5.9084
-1.673
0.5338
1.1869
-0.1981
4.5885
0.0065
-0.3465
0.9247
0.2711
-0.0441
-0.1522
-0.7858
-0.0861
0.0376
0.1077
-0.1357
0.1746
-0.2836
-0.0635
-0.0819
23.4732
19.6798
55.9457
4
17.4039
-5.7683
-6.6266
3.8039
5.5406
8.4343
-0.0234
0.0672
1.2769
0.018
0.4389
-0.4726
-0.2112
0.3142
-0.4154
0.131
-0.1565
0.2564
-0.3752
0.0938
-0.122
27.0345
17.7606
48.3879
5
9.4294
-1.8178
5.8737
1.237
-2.103
5.0817
-0.0771
-1.787
0.0143
0.0318
0.4739
-0.1198
-0.4395
-0.8205
-0.3968
0.1769
-0.0547
0.2204
0.0475
0.0316
-0.1183
13.3672
12.254
61.352
6
2.0073
-0.8691
-1.7452
5.0613
1.4958
4.3526
0.0441
0.0509
0.1315
-0.1921
0.2222
-0.7414
-0.4046
0.3643
-0.2663
-0.2344
-0.1914
0.1844
-0.2469
-0.1027
-0.1816
37.1944
-3.3834
49.1943
7
4.629
-0.8249
-0.5901
4.5466
-1.1437
0.5493
0.1027
-0.1626
-0.0999
-0.0681
0.0424
-0.4581
-0.2344
0.2393
-0.1451
-0.2224
-0.1223
0.1802
-0.2226
-0.1252
-0.211
36.1099
-4.601
52.0769
8
4.0481
-1.2674
-2.2129
3.9138
-1.0192
2.0431
0.0258
-0.7516
0.2161
0.1455
0.1846
-0.8973
-0.8515
0.5283
-0.2104
-0.2006
-0.2596
0.1527
-0.1427
-0.1675
-0.0451
42.1216
-0.1966
55.6119
9
3.808
0.5883
-0.8327
7.52
4.2372
6.9949
-0.3525
-0.1386
0.1644
-0.8016
0.4561
-1.0148
-0.9949
0.7644
-0.1036
-0.2379
-0.2438
0.2977
-0.258
-0.0236
-0.0868
41.2692
0.7435
47.1882
10
1.2967
-1.0323
-0.04
6.5904
-1.619
0.8279
-0.3839
-0.6421
-0.0133
0.9742
0.3428
-0.4458
-0.2161
0.3572
0.0411
0.0282
-0.1104
0.1195
-0.07
-0.0254
-0.2301
31.21
-1.232
63.8253
11
4.6847
1.9082
1.7565
3.916
0.7945
3.849
-0.0377
0.2304
-0.1828
-0.5905
0.3344
-0.4233
-0.086
0.4276
-0.2968
-0.0659
-0.1233
0.2258
-0.2487
-0.1153
-0.2104
30.7751
-18.1194
37.9007
12
3.8892
1.4211
0.4654
1.5558
2.3612
4.6872
-0.1831
0.1006
-0.2755
-0.2854
0.4172
-0.1608
-0.0128
0.2114
-0.2341
-0.0273
-0.1164
0.161
-0.2934
-0.064
-0.2704
29.762
-19.8164
40.4975
13
4.0313
0.9932
-1.3849
3.209
2.473
3.1473
-0.0261
0.0942
-0.5328
-0.3185
0.5086
-0.969
0.0848
0.6265
-0.4826
-0.0833
-0.0674
0.164
-0.1785
-0.2056
-0.0232
37.4684
-22.6987
41.1586
14
1.8594
-0.0412
1.0539
2.4655
1.1798
8.3856
0.039
0.5384
-0.1441
-0.5318
0.3252
-0.4666
-0.2321
1.1179
-0.3642
0.0016
-0.1582
0.328
-0.1977
-0.1498
-0.0363
35.9004
-17.3834
34.8219
15
3.5572
5.9866
2.5674
12.9248
2.4812
3.0405
0.4035
-0.4186
-0.3494
0.6343
-0.0936
-0.6896
0.7592
0.0096
-0.3099
-0.0316
-0.0542
0.0997
-0.1561
-0.0132
-0.1592
31.7709
-21.2899
53.5539
16
3.6554
-1.9904
0.3738
6.4642
0.287
3.406
0.0659
0.1
0.1214
-0.5687
0.0331
0.0053
0.0351
-0.1931
-0.099
0.1829
-0.1252
0.1155
-0.2569
-0.0349
-0.2663
13.1681
-17.0892
29.2302
17
3.0751
-2.6704
-0.5755
2.7533
-0.3883
1.9232
0.0042
-0.168
-0.1248
-0.3574
0.1915
0.0781
0.1715
-0.3801
-0.1957
0.152
-0.133
0.0471
-0.206
0.0394
-0.2636
11.7356
-18.8611
31.667
18
2.6887
-2.426
-1.3219
7.407
-1.4143
2.3636
0.143
0.1865
-0.2515
-0.7245
0.0476
0.0651
0.4242
-0.125
-0.1906
0.2195
-0.1213
0.0452
-0.2182
-0.0369
-0.1946
14.1301
-25.5649
27.321
19
5.1255
-5.7048
1.6218
12.4347
-1.4244
0.8967
0.3304
0.5403
-0.0933
-1.0462
-0.1963
-0.0175
-0.0494
-0.0094
-0.1341
0.2842
-0.0975
0.2268
-0.1537
-0.0146
-0.2573
16.3173
-17.9658
23.985
20
9.576
0.9748
4.0573
3.0895
0.3342
1.7211
0.142
-0.7917
-0.8289
-0.1313
0.2426
0.1939
0.405
-0.5207
-0.3846
0.1893
-0.1338
0.1206
-0.0631
0.1049
-0.1457
14.5181
-27.9716
40.8085
21
3.3753
0.027
-0.3532
8.2257
1.9673
2.6734
-0.0675
0.165
0.2152
-0.4607
0.1339
0.521
-0.0313
-0.4039
-0.0664
0.1541
-0.0382
-0.0142
-0.1934
0.109
-0.2545
1.1484
-1.9574
31.5121
22
2.287
-1.8911
0.1329
4.4009
0.3771
2.9677
0.1006
-0.0276
0.1935
-0.4531
0.1761
0.4259
-0.0591
-0.5908
-0.2767
0.0903
-0.0278
0.0698
-0.1998
0.1251
-0.1742
0.1192
-2.6421
34.074
23
2.7012
-2.6439
0.7431
3.5994
1.2009
3.8799
-0.0862
0.3816
-0.3084
-0.7614
0.0583
0.8338
-0.0424
-0.7552
0.0279
0.2088
-0.0582
-0.0624
-0.006
0.1381
-0.0572
-4.5733
-5.8679
28.0708
24
3.9121
1.3974
-0.0932
12.8775
1.869
0.721
-0.1034
0.4543
0.2508
-1.2633
0.1525
0.5613
-0.1707
-0.28
-0.0491
0.3084
-0.0473
-0.0029
-0.0823
0.1274
-0.2839
1.9873
-0.9018
25.606
25
8.997
-7.6607
-3.7097
8.61
3.2777
1.5364
-0.4759
-0.1819
-0.6127
0.2039
0.4475
1.3632
0.211
-0.4417
0.0284
0.1447
-0.105
0.1149
0.0248
0.1736
-0.0484
-3.5061
-14.6519
38.5301
26
3.9689
0.3814
-0.2269
4.06
0.4986
5.2669
0.0474
-0.2245
0.0431
-0.1325
0.0936
0.2623
-0.5139
-0.0571
-0.141
0.0413
-0.0148
0.1448
-0.3772
0.0779
-0.2094
8.2441
13.6251
42.7905
27
2.6416
-0.538
-1.2584
4.8036
1.2229
5.0546
0.2398
-0.0516
0.239
0.3963
-0.2927
0.1472
-0.3315
-0.4626
0.053
0.0427
-0.0866
0.1198
-0.3258
0.0548
-0.2168
6.5458
12.5368
45.3982
28
1.5718
0.5862
1.264
4.8914
1.4587
4.8636
-0.1175
-0.3866
0.269
-0.2668
-0.0183
0.8414
-0.7074
-0.6821
0.1357
0.1335
0.0779
0.094
-0.2537
0.0626
-0.0907
0.0639
16.6984
42.3738
29
6.585
2.5724
-1.3292
5.8536
-1.6451
4.5605
0.393
0.617
0.5742
-0.3298
-0.1447
0.3022
-0.3871
-0.109
-0.2484
0.2285
0.0709
0.1847
-0.4604
0.1022
-0.2509
7.2806
16.9805
37.5914
30
0.9717
1.7785
1.0225
6.7981
6.8828
8.1641
0.239
-0.4411
0.5529
0.4976
-0.5508
0.8672
-0.0208
-0.7984
0.3118
0.1073
-0.0433
0.1975
-0.0141
0.1195
0.0019
-4.0226
5.3519
48.7732
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 21
2
X-RAY DIFFRACTION
2
A
22 - 41
3
X-RAY DIFFRACTION
3
A
42 - 61
4
X-RAY DIFFRACTION
4
A
62 - 81
5
X-RAY DIFFRACTION
5
A
82 - 101
6
X-RAY DIFFRACTION
6
B
2 - 21
7
X-RAY DIFFRACTION
7
B
22 - 41
8
X-RAY DIFFRACTION
8
B
42 - 61
9
X-RAY DIFFRACTION
9
B
62 - 81
10
X-RAY DIFFRACTION
10
B
82 - 101
11
X-RAY DIFFRACTION
11
C
2 - 21
12
X-RAY DIFFRACTION
12
C
22 - 41
13
X-RAY DIFFRACTION
13
C
42 - 61
14
X-RAY DIFFRACTION
14
C
62 - 81
15
X-RAY DIFFRACTION
15
C
82 - 101
16
X-RAY DIFFRACTION
16
D
2 - 21
17
X-RAY DIFFRACTION
17
D
22 - 41
18
X-RAY DIFFRACTION
18
D
42 - 61
19
X-RAY DIFFRACTION
19
D
62 - 81
20
X-RAY DIFFRACTION
20
D
82 - 101
21
X-RAY DIFFRACTION
21
E
1 - 21
22
X-RAY DIFFRACTION
22
E
22 - 41
23
X-RAY DIFFRACTION
23
E
42 - 61
24
X-RAY DIFFRACTION
24
E
62 - 81
25
X-RAY DIFFRACTION
25
E
82 - 101
26
X-RAY DIFFRACTION
26
F
2 - 21
27
X-RAY DIFFRACTION
27
F
22 - 41
28
X-RAY DIFFRACTION
28
F
42 - 61
29
X-RAY DIFFRACTION
29
F
62 - 81
30
X-RAY DIFFRACTION
30
F
82 - 101
+
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