Type: MARRESEARCH / Detector: CCD / Date: Nov 12, 2005
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9794 Å / Relative weight: 1
Reflection
Redundancy: 4 % / Av σ(I) over netI: 23.4 / Number: 261803 / Rmerge(I) obs: 0.061 / Χ2: 2.56 / D res high: 2.1 Å / D res low: 50 Å / Num. obs: 65439 / % possible obs: 94.7
Diffraction reflection shell
ID: 1
Highest resolution (Å)
Lowest resolution (Å)
Num. obs
% possible obs (%)
Rmerge(I) obs
Chi squared
Redundancy
4.52
50
6693
96.8
0.065
6.346
3.9
3.59
4.52
6595
95.5
0.047
2.647
3.9
3.14
3.59
6664
96.4
0.051
2.415
4
2.85
3.14
6604
95.9
0.06
2.283
4
2.65
2.85
6607
95.6
0.069
2.367
4
2.49
2.65
6538
94.5
0.076
2.411
4
2.37
2.49
6500
94.3
0.086
2.117
4
2.26
2.37
6453
93.1
0.101
1.87
4
2.18
2.26
6421
93
0.113
1.648
4
2.1
2.18
6364
92
0.129
1.458
4
Reflection
Resolution: 1.5→50 Å / Num. obs: 173580 / % possible obs: 92.8 % / Redundancy: 3.5 % / Rmerge(I) obs: 0.044 / Χ2: 1.045 / Net I/σ(I): 25
Reflection shell
Resolution (Å)
% possible obs (%)
Redundancy (%)
Rmerge(I) obs
Num. unique obs
Χ2
Diffraction-ID
1.5-1.55
68.9
2.5
0.245
12895
1.064
1
1.55-1.62
89.1
2.9
0.205
16652
1.002
1
1.62-1.69
92.9
3.1
0.175
17339
0.99
1
1.69-1.78
94.1
3.3
0.141
17654
0.985
1
1.78-1.89
95.1
3.5
0.112
17798
1.035
1
1.89-2.04
96.1
3.6
0.08
17967
1.132
1
2.04-2.24
97.1
3.7
0.054
18204
1.074
1
2.24-2.56
97.8
3.8
0.042
18238
1.047
1
2.56-3.23
98.5
3.9
0.035
18485
1.084
1
3.23-50
98.1
3.8
0.034
18348
1.007
1
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.2.0005
refinement
PDB_EXTRACT
1.701
dataextraction
HKL-2000
datareduction
SHARP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→50 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.952 / SU B: 2.475 / SU ML: 0.047 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.074 / ESU R Free: 0.076 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.205
8647
5 %
RANDOM
Rwork
0.177
-
-
-
all
0.178
-
-
-
obs
-
173578
92.35 %
-
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: 18.323 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.05 Å2
0.03 Å2
0.13 Å2
2-
-
-0.15 Å2
0.16 Å2
3-
-
-
0.07 Å2
Refinement step
Cycle: LAST / Resolution: 1.5→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7829
0
100
916
8845
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.022
8419
X-RAY DIFFRACTION
r_angle_refined_deg
1.204
1.995
11459
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.915
5
1062
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.621
26.105
421
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.628
15
1608
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
24.49
15
31
X-RAY DIFFRACTION
r_chiral_restr
0.084
0.2
1271
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
6293
X-RAY DIFFRACTION
r_nbd_refined
0.205
0.2
4229
X-RAY DIFFRACTION
r_nbtor_refined
0.311
0.2
5884
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.125
0.2
745
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.148
0.2
150
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.116
0.2
47
X-RAY DIFFRACTION
r_mcbond_it
0.63
1.5
5131
X-RAY DIFFRACTION
r_mcangle_it
1.009
2
8171
X-RAY DIFFRACTION
r_scbond_it
1.724
3
3629
X-RAY DIFFRACTION
r_scangle_it
2.607
4.5
3235
LS refinement shell
Resolution: 1.502→1.541 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.305
400
-
Rwork
0.253
7908
-
obs
-
8308
59.68 %
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
1.2375
-1.7709
2.3991
4.1096
-2.6586
5.0318
-0.2309
0.003
-0.0013
0.2066
-0.1608
-0.1509
-0.3749
0.3868
0.3917
0.0882
-0.0053
-0.0298
0.0194
0.0523
-0.0032
8.874
75.633
-1.67
2
1.6257
-0.2835
0.2554
1.3144
-0.0011
1.0527
-0.0453
0.0886
-0.0433
-0.0026
0.0779
-0.0111
-0.0676
0.0018
-0.0326
0.0498
0.0068
-0.0135
-0.0114
0.0178
-0.0517
13.099
74.552
-6.49
3
1.0588
1.063
0.9212
2.42
0.8243
1.6701
-0.0171
-0.0567
-0.0616
-0.0136
0.0203
-0.0745
-0.0123
-0.0194
-0.0031
0.0547
0.0083
-0.0137
-0.0231
0.014
-0.0004
15.596
71.448
-6.861
4
1.4857
0.802
0.3995
2.2999
-0.0935
1.5717
-0.0649
-0.0252
-0.0182
-0.045
0.0395
0.0653
-0.0992
-0.0661
0.0254
0.0458
-0.0018
-0.0158
-0.0191
0.009
-0.0176
10.164
75.892
-15.349
5
1.2987
0.1692
0.3825
3.8112
-1.9518
1.7078
0.0069
0.0691
-0.0795
0.0206
0.0211
-0.0928
0.0272
-0.0368
-0.028
0.0435
0.0017
-0.0008
-0.0554
-0.0161
-0.0048
12.298
68.811
-17.336
6
0.0698
-0.1266
-0.6786
3.7723
2.3913
6.9774
0.0947
-0.0715
0.0366
-0.0993
0.0543
-0.2033
0.2578
0.2641
-0.149
0.0851
-0.0001
-0.0368
-0.0083
-0.04
-0.0383
14.092
43.69
13.544
7
1.2223
-0.5556
-0.8046
2.5224
0.8291
2.4506
0.0166
0.0875
0.0468
-0.129
-0.0379
-0.0032
0.0708
-0.0071
0.0213
0.0521
0.001
-0.0191
-0.0403
-0.0204
-0.0623
13.922
50.079
24.341
8
1.3134
-1.309
0.8899
3.5957
-0.9326
1.926
0.0091
0.0708
-0.0247
0.0196
-0.0715
-0.0612
-0.0032
-0.0141
0.0624
0.0652
0.0079
-0.0164
-0.0041
0.0027
-0.0456
16.437
53.217
25.955
9
1.3915
-0.7964
0.0191
2.5437
-0.4275
2.4755
-0.0131
-0.0125
-0.0706
0.1392
-0.0333
0.1237
-0.0155
-0.0649
0.0464
0.053
0.0028
-0.0153
-0.0206
-0.0004
-0.0447
11.552
59.303
33.504
10
1.1952
-0.4
-1.1273
0.7081
-0.1138
6.8111
0.0454
0.0121
0.1251
-0.064
-0.1012
0.0106
-0.0661
0.1574
0.0558
0.0394
-0.0092
-0.0261
-0.0213
0.0194
-0.0397
15.274
64.929
29.073
11
24.922
-19.28
-15.4715
21.938
14.086
14.5886
-0.0444
-0.7285
0.4878
0.3648
0.2596
-0.2023
0.1848
-0.1597
-0.2152
0.0312
0.0107
0.0052
0.0012
-0.0083
0.0013
8.571
64.833
1.111
12
3.8376
2.2129
2.3405
5.7004
1.5511
3.2605
-0.1863
0.1279
0.0904
-0.2002
0.2601
0.0916
-0.2897
0.1518
-0.0739
0.0685
0.0185
-0.0346
-0.0921
-0.0038
-0.0034
9.838
46.826
-11.555
13
0.7823
0.3545
0.0647
1.8905
-0.6616
0.9849
0.0024
0.0043
0.0252
-0.0554
0.0176
-0.0232
-0.0043
0.0805
-0.0199
0.056
0.0119
-0.0125
-0.0325
-0.0221
-0.0203
14.849
32.764
-7.96
14
1.3534
0.8144
0.4574
5.0548
1.9606
1.9057
0.0081
-0.0242
-0.2705
0.0361
-0.0136
0.1973
0.1404
-0.0554
0.0055
0.0517
0.0118
-0.03
-0.0322
-0.01
0.0333
9.545
16.139
-2.066
15
5.7187
2.6723
-1.8027
3.9698
3.3191
8.0431
0.5334
-0.5197
0.5972
-0.076
-0.1952
0.3643
-0.9173
-0.1748
-0.3382
0.1478
0.0485
0.0621
0.0262
-0.0394
0.054
12.426
24.669
4.11
16
0.2723
-0.887
0.7078
2.9512
-2.8122
5.981
0.0131
0.0272
0.0218
0.0865
-0.0616
-0.056
0.3502
0.0866
0.0484
0.11
0.0002
-0.0333
-0.0047
0.0587
-0.0429
28.317
29.858
-44.668
17
2.0363
-0.6502
1.3178
2.0212
-1.1614
3.4238
0.0958
-0.1013
-0.1761
0.0879
0.0394
-0.1209
0.1216
0.0184
-0.1352
0.0437
0.0058
-0.029
-0.0257
0.0281
-0.033
27.022
35.903
-54.142
18
1.246
0.717
0.5695
2.3844
0.7246
2.3141
0.0902
-0.1207
-0.0862
-0.0672
0.0706
-0.0564
-0.0932
-0.0202
-0.1609
0.0542
-0.0087
-0.0157
-0.0357
0.0288
0.0047
26.027
38.846
-61.967
19
2.3159
0.2782
0.8626
2.4125
-0.1155
2.8988
0.0432
-0.0214
-0.0072
-0.165
0.0368
0.0093
-0.2002
-0.1098
-0.08
0.0624
0.0163
-0.0118
-0.0518
0.0285
-0.0332
21.875
43.318
-69.801
20
2.0348
-1.6149
1.4362
6.3038
-3.2694
2.0765
-0.0167
-0.0162
-0.2348
0.3447
0.0483
-0.0206
-0.1615
-0.1538
-0.0316
0.0558
0.0095
-0.0252
-0.0671
0.0138
-0.0271
21.36
36.804
-69.102
21
2.4831
1.0497
-1.5513
1.9734
-0.718
3.7615
-0.0056
-0.2254
-0.5162
0.2003
-0.2256
-0.0995
0.3518
0.2428
0.2312
0.0921
-0.0322
0.0219
-0.005
-0.0051
0.0303
21.394
6.467
-22.495
22
2.3165
0.365
-0.1019
2.1639
0.048
1.3398
0.0089
-0.0398
-0.131
0.012
-0.114
0.004
0.0341
-0.0565
0.1051
0.031
-0.0009
-0.0092
-0.0227
-0.0129
-0.0415
24.102
15.522
-25.216
23
1.067
-0.357
0.021
1.7312
-0.178
0.9668
0.0011
0.0336
-0.0272
0.0685
-0.0811
-0.0387
-0.0314
0.0014
0.08
0.0484
-0.0033
-0.0204
-0.0038
0.0135
-0.0363
28.218
22.645
-23.267
24
0.9284
-0.4593
1.0603
0.5186
-0.4328
3.064
-0.0222
-0.2059
0.0536
0.0501
0.098
-0.1036
0.0274
-0.0618
-0.0758
0.0408
-0.0003
-0.0658
0.0347
-0.0014
-0.0458
30.945
26.317
-4.896
25
6.7945
-0.3827
-0.6879
1.9426
-3.8401
10.9306
-0.1397
0.7593
0.2775
0.0086
0.1943
-0.0754
-0.016
-0.2883
-0.0546
0.0401
-0.0474
-0.0016
0.0557
0.0125
-0.0213
25.227
36.508
-22.031
26
12.7773
-8.1338
-4.8865
12.7882
1.4768
22.9663
-0.0421
-0.0488
0.8246
-0.2186
0.2521
-0.9299
0.29
1.3721
-0.21
0.0454
-0.0323
-0.0481
-0.0295
0.0057
0.0263
27.09
29.039
-59.138
27
3.2648
3.7397
2.0155
5.1291
2.2488
3.526
-0.0973
0.2451
0.0735
-0.0525
0.1533
0.0061
-0.4207
0.4305
-0.056
0.1015
-0.0495
-0.0674
-0.0875
0.0124
0.0458
26.702
18.743
-64.72
28
2.4389
0.5853
-0.149
1.9196
0.1057
1.3611
-0.0175
0.057
0.0626
-0.0067
-0.0352
-0.0343
-0.0605
0.1797
0.0527
0.0542
-0.0166
-0.0151
-0.0315
-0.0006
-0.0168
27.9
3.711
-66.841
29
1.2371
0.4586
0.1506
2.8236
1.1008
2.5334
0.0185
0.0946
-0.0293
-0.0657
-0.0389
0.0887
0.1632
-0.008
0.0204
0.0745
-0.0162
0.0028
-0.0453
-0.019
-0.0538
20.691
-8.679
-66.793
30
8.3123
2.1127
-1.0582
12.0108
5.462
12.7176
0.2385
0.0574
0.2329
0.1548
-0.2804
0.3639
-0.5296
-0.4505
0.0419
0.0664
-0.0293
-0.009
-0.0427
0.0208
-0.0345
18.14
-14.449
-57.494
Refinement TLS group
Refine-ID: X-RAY DIFFRACTION / Selection: ALL
ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
1
A
A
237 - 258
2 - 23
2
2
A
A
259 - 313
24 - 78
3
3
A
A
314 - 334
79 - 99
4
4
A
A
335 - 367
100 - 132
5
5
A
A
368 - 395
133 - 160
6
6
B
B
236 - 267
1 - 32
7
7
B
B
268 - 311
33 - 76
8
8
B
B
312 - 335
77 - 100
9
9
B
B
336 - 367
101 - 132
10
10
B
B
368 - 394
133 - 159
11
11
C
C
238 - 242
3 - 7
12
12
C
C
243 - 275
8 - 40
13
13
C
C
276 - 362
41 - 127
14
14
C
C
363 - 390
128 - 155
15
15
C
C
391 - 395
156 - 160
16
16
D
D
238 - 269
3 - 34
17
17
D
D
270 - 313
35 - 78
18
18
D
D
314 - 335
79 - 100
19
19
D
D
336 - 368
101 - 133
20
20
D
D
369 - 394
134 - 159
21
21
E
E
238 - 273
3 - 38
22
22
E
E
274 - 311
39 - 76
23
23
E
E
312 - 358
77 - 123
24
24
E
E
359 - 386
124 - 151
25
25
E
E
387 - 396
152 - 161
26
26
F
F
238 - 242
3 - 7
27
27
F
F
243 - 280
8 - 45
28
28
F
F
281 - 324
46 - 89
29
29
F
F
325 - 385
90 - 150
30
30
F
F
386 - 395
151 - 160
+
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The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.
Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi