Mass: 18.015 Da / Num. of mol.: 131 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 3.94 Å3/Da / Density % sol: 68.77 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 32% PEG3350, 0.1 M MOPS (pH7.0), and 0.11 M ammonium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution: 1.73→57.59 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.967 / SU B: 5.231 / SU ML: 0.063 / Cross valid method: THROUGHOUT / ESU R: 0.014 / ESU R Free: 0.013 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16686
1896
4.8 %
RANDOM
Rwork
0.15324
-
-
-
obs
0.15389
37294
99.76 %
-
all
-
39391
-
-
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: 34.03 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-10.16 Å2
-0 Å2
-0 Å2
2-
-
-10.16 Å2
-0 Å2
3-
-
-
20.33 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.05 Å
0.035 Å
Luzzati d res low
-
4 Å
Luzzati sigma a
0.4 Å
0.26 Å
Refinement step
Cycle: LAST / Resolution: 1.73→57.59 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1565
0
2
131
1698
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.02
1607
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.252
1.974
2175
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.553
5
195
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.189
24.932
73
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.344
15
282
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.803
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.09
0.2
235
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.022
1216
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.73→1.771 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.282
147
-
Rwork
0.252
2662
-
obs
-
-
98.05 %
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
1.5365
0.9513
0.7314
1.8258
0.601
0.9979
-0.0147
0.078
-0.0842
-0.0021
0.1203
-0.1148
-0.0745
0.1344
-0.1056
0.1757
-0.0313
0.0176
0.1918
-0.0159
0.0789
20.5833
15.9252
2.6379
2
1.3265
0.6516
0.5436
1.5259
0.6538
0.7649
-0.0645
0.0228
0.0365
0.0096
0.0779
0.0017
-0.1187
0.105
-0.0134
0.1988
-0.0379
0.0282
0.1887
0.0092
0.0658
19.7982
18.2261
3.3792
3
1.936
0.3359
1.1449
1.8687
-0.251
1.3166
0.0139
0.1911
-0.0231
-0.1657
0.0921
-0.1024
-0.1142
0.3333
-0.106
0.2138
-0.0915
0.0865
0.2133
-0.0043
0.1156
20.6739
20.9338
-3.7385
4
1.9632
0.9431
-0.0535
2.3735
-0.8057
3.9041
-0.0565
0.3309
0.0242
-0.0124
0.2272
0.1476
-0.1333
0.1302
-0.1707
0.159
-0.0333
0.0109
0.1999
-0.0175
0.2202
18.9509
22.0759
-4.2843
5
3.984
0.5819
0.1135
0.4244
-0.0273
0.6353
-0.0677
0.5544
-0.1447
0.0757
-0.1233
0.1244
0.1497
0.0581
0.191
0.2612
-0.0243
0.148
0.2381
-0.0638
0.1821
21.2554
22.4875
-0.1397
6
3.0091
3.813
-0.6763
8.6255
0.7709
0.8681
-0.0751
-0.5836
-0.4976
-0.2371
-0.055
-0.483
-0.0337
0.3214
0.13
0.3528
-0.1544
-0.0183
1.0776
0.2021
0.1681
21.9287
8.1485
0.8526
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
358 - 564
2
X-RAY DIFFRACTION
2
A
701 - 771
3
X-RAY DIFFRACTION
3
A
772 - 805
4
X-RAY DIFFRACTION
4
A
806 - 815
5
X-RAY DIFFRACTION
5
A
816 - 823
6
X-RAY DIFFRACTION
6
A
824 - 829
+
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