Mass: 18.015 Da / Num. of mol.: 406 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
INORGANIC PHOSPHATE (PO4): THE INORGANIC PHOSPHATE DERIVED FROM IN SITU HYDROLYSIS OF THE ALPHA- ...INORGANIC PHOSPHATE (PO4): THE INORGANIC PHOSPHATE DERIVED FROM IN SITU HYDROLYSIS OF THE ALPHA-BETA-METHYLENE-ATP. ZINC ION (ZN): A1595 AND A1596 BELONG TO SUBUNIT A. B1588 AND B1589 TO SUBUNIT B. ALPHA-BETA-METHYLENE ADP (A12): A1598 BELONGS TO SUBUNIT A AND B1590 TO SUBUNIT B.
Sequence details
THE FIRST 26 RESIDUES CORRESPONDING TO THE LEADER PEPTIDE (PELB) WERE CLEAVED OFF IN THE ...THE FIRST 26 RESIDUES CORRESPONDING TO THE LEADER PEPTIDE (PELB) WERE CLEAVED OFF IN THE RECOMBINANT ENZYME CRYSTALLISED.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.48 Å3/Da / Density % sol: 50 % / Description: NONE
Resolution: 2.001→47.707 Å / SU ML: 0.27 / σ(F): 0.74 / Phase error: 26 / Stereochemistry target values: ML / Details: DISORDERED REGIONS WERE OMITTED FROM THE MODEL.
Rfactor
Num. reflection
% reflection
Rfree
0.2469
686
0.5 %
Rwork
0.2149
-
-
obs
0.215
80655
88.49 %
Solvent computation
Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 40.003 Å2 / ksol: 0.324 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-11.1069 Å2
0 Å2
0 Å2
2-
-
-8.9889 Å2
0 Å2
3-
-
-
-5.5568 Å2
Refinement step
Cycle: LAST / Resolution: 2.001→47.707 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8344
0
63
406
8813
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
8582
X-RAY DIFFRACTION
f_angle_d
1.344
11618
X-RAY DIFFRACTION
f_dihedral_angle_d
15.662
3185
X-RAY DIFFRACTION
f_chiral_restr
0.077
1288
X-RAY DIFFRACTION
f_plane_restr
0.005
1484
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.0007-2.1552
0.3096
118
0.2434
28090
X-RAY DIFFRACTION
85
2.1552-2.372
0.2876
133
0.2264
28948
X-RAY DIFFRACTION
88
2.372-2.7153
0.2575
139
0.2247
29204
X-RAY DIFFRACTION
89
2.7153-3.4208
0.2745
132
0.2125
29735
X-RAY DIFFRACTION
90
3.4208-47.7209
0.2132
164
0.2036
29641
X-RAY DIFFRACTION
90
+
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