Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Mar 9, 2010
Radiation
Monochromator: Si / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2.4→20 Å / Num. all: 26875 / Num. obs: 26660 / % possible obs: 99.2 % / Redundancy: 3.2 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 11.4
Reflection shell
Resolution: 2.4→2.49 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.447 / Mean I/σ(I) obs: 2.04 / % possible all: 94.7
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
PHENIX
modelbuilding
REFMAC
5.5.0102
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.4→19.86 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.911 / SU B: 18.353 / SU ML: 0.194 / Cross valid method: THROUGHOUT / ESU R Free: 0.273 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24959
2000
7.5 %
RANDOM
Rwork
0.19854
-
-
-
obs
0.20234
24660
100 %
-
all
-
26660
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 38.418 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.34 Å2
0 Å2
0 Å2
2-
-
-0.29 Å2
0 Å2
3-
-
-
-0.05 Å2
Refinement step
Cycle: LAST / Resolution: 2.4→19.86 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4638
0
10
196
4844
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.022
4744
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
0.99
1.971
6408
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.794
5
577
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.893
23.636
220
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.963
15
857
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.414
15
36
X-RAY DIFFRACTION
r_chiral_restr
0.064
0.2
700
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.021
3564
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
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
0.225
1.5
2872
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.456
2
4643
X-RAY DIFFRACTION
r_scbond_it
0.879
3
1872
X-RAY DIFFRACTION
r_scangle_it
1.369
4.5
1765
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.404→2.465 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.309
122
-
Rwork
0.227
1502
-
obs
-
-
100 %
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
3.2043
-0.0316
-0.3888
4.2567
0.2715
4.9668
0.1552
0.0918
0.2501
-0.3628
-0.0735
-0.2478
-0.1992
0.5011
-0.0817
0.0581
0.0051
0.08
0.2195
0.0161
0.1437
4.557
52.201
101.235
2
1.222
0.4254
-0.9437
2.633
0.0567
3.3782
-0.0626
-0.0035
-0.149
-0.1535
0.0459
-0.0116
0.2594
0.1317
0.0167
0.0357
0.018
-0.0054
0.2067
-0.0201
0.1779
-3.483
43.192
110.778
3
3.815
0.0457
1.6051
0.3412
-0.4338
1.7626
-0.0082
0.033
0.2293
0.0018
-0.015
-0.0077
-0.1156
0.0788
0.0231
0.0692
-0.0109
0.0078
0.1222
-0.021
0.2323
9.968
40.011
131.328
4
5.9826
-0.4338
1.7944
2.0409
-0.6549
2.66
0.0423
0.0962
-0.0908
0.0703
-0.015
-0.1762
-0.0149
-0.0004
-0.0273
0.0997
-0.0264
0.0196
0.1114
0.0026
0.17
15.57
35.567
134.423
5
1.6553
-1.051
-0.688
2.0039
0.731
0.1869
0.0629
0.1124
0.1274
-0.1787
-0.028
0.0972
-0.0725
-0.0827
-0.0349
0.1272
0.007
-0.021
0.3103
0.0058
0.2315
2.226
31.799
128.964
6
2.5611
-0.2999
-1.0506
9.4506
0.3116
1.3639
0.0896
-0.0285
-0.3455
0.5444
-0.4392
0.5069
0.3758
-0.2049
0.3496
0.2015
-0.0652
0.0756
0.2484
-0.0033
0.1814
-13.629
43.024
120.796
7
2.5076
0.0737
-0.0215
2.5715
-0.3908
3.1528
0.0269
-0.0396
0.2618
0.0726
-0.0398
-0.357
-0.2265
0.4137
0.0129
0.0184
-0.0281
-0.0137
0.2306
-0.022
0.2034
27.06
24.563
111.505
8
1.8981
0.2888
0.2993
0.8398
0.4148
2.5962
-0.0229
0.0532
0.007
-0.0701
-0.014
0.1479
-0.0907
-0.0076
0.0369
0.0849
0.0132
-0.0035
0.2
0.0163
0.1778
16.215
18.015
103.522
9
0.5589
0.7568
-0.1497
6.474
-3.8477
3.8814
-0.0497
0.0547
-0.0378
-0.0908
-0.0109
-0.4454
-0.1325
0.0894
0.0606
0.0763
0.026
-0.0105
0.1952
-0.0416
0.1477
15.67
31.231
83.092
10
2.2592
1.563
-0.4232
4.9992
-2.1237
6.6286
0.0524
-0.2029
0.179
0.3994
0.0688
-0.0332
-0.4353
-0.0882
-0.1212
0.1153
0.0496
-0.028
0.1653
-0.041
0.0657
12.137
37.318
80.527
11
1.5166
0.1982
-1.9923
12.9188
-1.4724
2.5786
0.009
0.2844
-0.0753
-1.0264
0.1242
0.5033
0.2133
-0.4515
-0.1332
0.1507
0.0204
-0.1851
0.3659
0.0409
0.3028
4.681
20.84
87.322
12
30.5626
3.6357
4.383
4.7977
0.4254
7.5562
-0.606
0.9798
-1.1358
-0.4673
0.4982
-0.3112
0.3609
0.1724
0.1078
0.1586
0.0321
0.0339
0.1299
-0.0334
0.1392
19.008
5.496
95.624
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
90 - 166
2
X-RAY DIFFRACTION
2
A
167 - 240
3
X-RAY DIFFRACTION
3
A
241 - 285
4
X-RAY DIFFRACTION
4
A
286 - 321
5
X-RAY DIFFRACTION
5
A
322 - 347
6
X-RAY DIFFRACTION
6
A
348 - 378
7
X-RAY DIFFRACTION
7
B
90 - 166
8
X-RAY DIFFRACTION
8
B
167 - 235
9
X-RAY DIFFRACTION
9
B
236 - 288
10
X-RAY DIFFRACTION
10
B
289 - 323
11
X-RAY DIFFRACTION
11
B
324 - 359
12
X-RAY DIFFRACTION
12
B
360 - 378
+
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