Mass: 18.015 Da / Num. of mol.: 213 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE FIRST 4 AMINO ACIDS (GAMA) ARISE FROM THE CLONING SITE RESIDUES R787 TO R838 OF UNIPROT ENTRY ...THE FIRST 4 AMINO ACIDS (GAMA) ARISE FROM THE CLONING SITE RESIDUES R787 TO R838 OF UNIPROT ENTRY Q9P8T1 WERE REPLACED BY A GSG LINKER (GIVEN RESIDUE NUMBERS 787, 837, AND 838 HERE).
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.39 Å3/Da / Density % sol: 48.5 % / Description: NONE
Crystal grow
pH: 7.2 Details: 200 MM DI-SODIUM TARTRATE, 2.3 M AMMONIUM SULFATE., pH 7.2
Resolution: 1.85→54.629 Å / SU ML: 0.23 / σ(F): 2 / Phase error: 23.84 / Stereochemistry target values: ML Details: THE FOLLOWING RESIDUES ARE DISORDERED, K786 TO A840, F873 TO I882. SIDE-CHAINS OF THE FOLLOWING RESIDUES WERE TRUNCATED AT CB ATOMS: H841, Y842, K857, D860, T861, L862, E863, Q864, T866, ...Details: THE FOLLOWING RESIDUES ARE DISORDERED, K786 TO A840, F873 TO I882. SIDE-CHAINS OF THE FOLLOWING RESIDUES WERE TRUNCATED AT CB ATOMS: H841, Y842, K857, D860, T861, L862, E863, Q864, T866, H867, Y871, L872. HYDROGENS WERE REFINED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Rfree
0.2363
1087
3.2 %
Rwork
0.1959
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-
obs
0.1972
34415
99.77 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 39.199 Å2 / ksol: 0.422 e/Å3
Displacement parameters
Biso mean: 36.76 Å2
Baniso -1
Baniso -2
Baniso -3
1-
5.299 Å2
0 Å2
0 Å2
2-
-
5.299 Å2
0 Å2
3-
-
-
-10.5981 Å2
Refinement step
Cycle: LAST / Resolution: 1.85→54.629 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2841
0
11
213
3065
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.015
2914
X-RAY DIFFRACTION
f_angle_d
1.453
3952
X-RAY DIFFRACTION
f_dihedral_angle_d
14.353
1067
X-RAY DIFFRACTION
f_chiral_restr
0.093
442
X-RAY DIFFRACTION
f_plane_restr
0.007
510
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.85-1.9342
0.322
114
0.257
4093
X-RAY DIFFRACTION
100
1.9342-2.0362
0.2727
139
0.2275
4136
X-RAY DIFFRACTION
100
2.0362-2.1638
0.2607
128
0.2049
4091
X-RAY DIFFRACTION
100
2.1638-2.3309
0.2584
152
0.1931
4125
X-RAY DIFFRACTION
100
2.3309-2.5654
0.2587
130
0.1882
4114
X-RAY DIFFRACTION
100
2.5654-2.9367
0.2218
146
0.191
4161
X-RAY DIFFRACTION
100
2.9367-3.6998
0.2345
132
0.1823
4222
X-RAY DIFFRACTION
100
3.6998-54.6527
0.2157
146
0.1966
4386
X-RAY DIFFRACTION
99
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