Mass: 18.015 Da / Num. of mol.: 165 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, HIS 99 TO ALA ENGINEERED RESIDUE IN CHAIN A, HIS 101 TO ALA ...ENGINEERED RESIDUE IN CHAIN A, HIS 99 TO ALA ENGINEERED RESIDUE IN CHAIN A, HIS 101 TO ALA ENGINEERED RESIDUE IN CHAIN A, CYS 107 TO SER ENGINEERED RESIDUE IN CHAIN B, HIS 99 TO ALA ENGINEERED RESIDUE IN CHAIN B, HIS 101 TO ALA ENGINEERED RESIDUE IN CHAIN B, CYS 107 TO SER
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.49 Å3/Da / Density % sol: 50.62 % / Description: NONE
Resolution: 1.9→47.789 Å / SU ML: 0.03 / σ(F): 0.87 / Phase error: 20.08 / Stereochemistry target values: ML Details: THE STRUCTURE WAS REFINED USING FOBS+ AND FOBS- AND NOT FOBS TO VERIFY THE PRESENCE OF METAL IONS
Rfactor
Num. reflection
% reflection
Rfree
0.2189
2572
5.1 %
Rwork
0.1877
-
-
obs
0.1893
50640
99.95 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 67.583 Å2 / ksol: 0.377 e/Å3
Displacement parameters
Biso mean: 35.6 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.36 Å2
0 Å2
-0 Å2
2-
-
0.36 Å2
0 Å2
3-
-
-
-0.72 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→47.789 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2089
0
15
165
2269
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
2182
X-RAY DIFFRACTION
f_angle_d
1.105
2946
X-RAY DIFFRACTION
f_dihedral_angle_d
17.841
819
X-RAY DIFFRACTION
f_chiral_restr
0.088
349
X-RAY DIFFRACTION
f_plane_restr
0.003
381
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9-1.9679
0.2483
292
0.2155
4805
X-RAY DIFFRACTION
100
1.9679-2.0467
0.2428
261
0.1912
4794
X-RAY DIFFRACTION
100
2.0467-2.1399
0.2229
220
0.1918
4833
X-RAY DIFFRACTION
100
2.1399-2.2527
0.2206
222
0.1841
4828
X-RAY DIFFRACTION
100
2.2527-2.3938
0.2215
260
0.1801
4816
X-RAY DIFFRACTION
100
2.3938-2.5786
0.224
272
0.1871
4789
X-RAY DIFFRACTION
100
2.5786-2.8381
0.2342
281
0.1915
4803
X-RAY DIFFRACTION
100
2.8381-3.2487
0.2202
252
0.1797
4793
X-RAY DIFFRACTION
100
3.2487-4.0927
0.2057
265
0.1733
4794
X-RAY DIFFRACTION
100
4.0927-47.8043
0.2019
247
0.1933
4813
X-RAY DIFFRACTION
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
0.2155
0.7761
-0.0625
0.1775
-0.0951
0.1784
0.1074
0.0691
0.0728
0.0841
-0.0352
0.2295
0.0192
-0.0219
0.0005
0.182
-0.0553
0.0525
0.0817
0.0222
0.2189
33.8008
31.675
-3.131
2
0.2876
0.0504
0.0951
0.626
0.0293
0.744
-0.1154
-0.0243
-0.0108
-0.1284
0.0588
0.0081
-0.1512
0.0144
-0.0218
0.168
-0.0249
-0.0113
0.0624
0.0087
0.1175
29.6282
9.2074
-3.9286
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINBORCHAINA) ANDRESSEQ9:63
2
X-RAY DIFFRACTION
2
(CHAINBORCHAINA) ANDRESSEQ64:142
+
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