Mass: 18.015 Da / Num. of mol.: 858 / 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: 2.76 Å3/Da / Density % sol: 55.46 %
Crystal grow
Temperature: 290 K / Method: vapor diffusion, sitting drop Details: Internal tracking number 228044H10. Wizard III/IV screen condition H10: 30% 2-propanol, 30% PEG3350, 0.1 M Tris, pH 8.5. BuceA00095hA1 PS01264 at 21.88mg/ml in a stabilizing buffer of 25 mM ...Details: Internal tracking number 228044H10. Wizard III/IV screen condition H10: 30% 2-propanol, 30% PEG3350, 0.1 M Tris, pH 8.5. BuceA00095hA1 PS01264 at 21.88mg/ml in a stabilizing buffer of 25 mM HEPES, pH 7.0, 500 mM NaCl, 2 mM DTT, 0.025% sodium azide, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Resolution: 1.85→39.59 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.954 / SU B: 3.61 / SU ML: 0.056 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.092 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES WITH TLS ADDED. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.163
4223
5 %
RANDOM
Rwork
0.135
-
-
-
obs
0.136
84695
99.81 %
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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: 13.905 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.02 Å2
0 Å2
0.01 Å2
2-
-
0 Å2
0 Å2
3-
-
-
-0.01 Å2
Refinement step
Cycle: LAST / Resolution: 1.85→39.59 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6394
0
12
858
7264
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.02
6639
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
4350
X-RAY DIFFRACTION
r_angle_refined_deg
1.595
1.919
9044
X-RAY DIFFRACTION
r_angle_other_deg
0.97
3
10566
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.571
5
840
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.278
23.742
310
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.404
15
974
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.121
15
31
X-RAY DIFFRACTION
r_chiral_restr
0.106
0.2
955
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
7601
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1427
LS refinement shell
Resolution: 1.85→1.898 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.243
276
-
Rwork
0.214
5786
-
all
-
6062
-
obs
-
-
98.12 %
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
1.1876
-0.3997
-1.4292
0.9968
0.8199
2.6505
0.0494
0.1399
0.1418
-0.1889
0.0388
0.157
-0.0904
-0.113
-0.0882
0.0435
0.005
-0.0355
0.0696
0.0355
0.0656
-22.537
1.528
-26.299
2
0.3226
0.1038
0.0419
0.354
0.0965
0.3832
0.033
0.0429
-0.016
-0.0251
-0.0313
0.074
0.0334
-0.0563
-0.0017
0.0203
-0.0029
-0.0221
0.0322
-0.009
0.0365
-22.918
-10.859
-18.465
3
0.5113
0.1062
0.0307
0.4585
-0.0363
0.3387
0.013
0.0183
-0.0501
-0.0076
-0.0075
0.0129
0.0798
-0.0001
-0.0055
0.026
-0.0039
-0.0118
0.0092
-0.0029
0.0263
-15.136
-17.498
-16.31
4
2.1737
1.2616
-0.6289
2.2385
-1.3087
1.2311
-0.0371
0.1264
0.0989
-0.0259
0.0412
0.1591
-0.055
-0.1995
-0.0041
0.0261
0.0177
-0.0125
0.0883
-0.0207
0.0738
-24.323
11.647
-4.11
5
0.3754
0.2451
-0.0585
0.3331
0.1037
0.2991
0.0251
-0.019
0.0469
0.0206
-0.0142
0.0336
-0.0427
-0.0259
-0.0109
0.0246
0.0009
0.0098
0.013
-0.0071
0.0369
-13.551
15.823
4.974
6
0.5888
0.0079
-0.1735
0.5008
0.1912
0.5645
0.012
-0.0787
0.0184
0.0568
0.008
-0.0232
0.0073
0.0822
-0.0199
0.0125
-0.0029
-0.0035
0.0189
-0.006
0.0088
-6.156
9.35
9.318
7
2.1411
1.3535
1.0233
2.4507
1.1918
1.4989
0.0717
0.0658
0.1714
-0.0358
-0.0302
0.1813
-0.1903
-0.0981
-0.0415
0.0933
0.0348
0.026
0.0353
0.0324
0.0833
-9.178
21.881
-20.881
8
0.2671
0.0644
-0.2904
0.229
0.0145
0.5125
0.0251
0.0601
0.0693
-0.04
0.009
0.0192
-0.0718
0.012
-0.0341
0.0413
-0.0068
0.0042
0.0523
0.035
0.0289
1.159
14.908
-28.844
9
0.3866
0.0534
-0.1826
0.3472
-0.1488
0.6584
0.0177
0.0435
-0.0022
-0.0475
-0.0038
-0.0597
-0.0344
0.1004
-0.014
0.0143
-0.0104
0.0098
0.0535
0.0079
0.0229
9.758
10.214
-25.164
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 23
2
X-RAY DIFFRACTION
2
A
24 - 149
3
X-RAY DIFFRACTION
3
A
150 - 276
4
X-RAY DIFFRACTION
4
B
1 - 23
5
X-RAY DIFFRACTION
5
B
24 - 149
6
X-RAY DIFFRACTION
6
B
150 - 276
7
X-RAY DIFFRACTION
7
C
1 - 23
8
X-RAY DIFFRACTION
8
C
24 - 149
9
X-RAY DIFFRACTION
9
C
150 - 276
+
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