Mass: 18.015 Da / Num. of mol.: 22 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
L-TRYPTOPHAN (TRP): SUBSTRATE
Sequence details
THE LEADING THREE RESIDUES ARE LEFTOVER FROM THE EXPRESSION CONSTRUCT WITH THE LEAD METHIONINE ...THE LEADING THREE RESIDUES ARE LEFTOVER FROM THE EXPRESSION CONSTRUCT WITH THE LEAD METHIONINE REMOVED. NUMBERING IN THE PDB FILE REFLECTS THE UNIPROT SEQUENCE AND NUMBERING
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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: 2.37 Å3/Da / Density % sol: 48 % / Description: NONE
Crystal grow
Method: lipidic cubic phase / pH: 7 Details: CRYSTALLISED BY LCP USING 7.8 MAG AS HOST LIPID. CRYSTALS WERE GROWN IN 20% PEG400, 400 MM NACL, 100 MM HEPES PH 7.0
Resolution: 2.6→39.442 Å / SU ML: 0.43 / σ(F): 1.34 / Phase error: 26.95 / Stereochemistry target values: ML Details: RESIDUES 17-449 BUILT IN THE STRUCTURE. RESIDUE 449 BUILT ONLY AS BACKBONE AS SIDE CHAIN IS DISORDERED
Rfactor
Num. reflection
% reflection
Rfree
0.2545
1003
7.5 %
Rwork
0.201
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-
obs
0.205
13303
96.31 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 46.2 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→39.442 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3243
0
83
22
3348
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
3423
X-RAY DIFFRACTION
f_angle_d
0.81
4658
X-RAY DIFFRACTION
f_dihedral_angle_d
11.417
1169
X-RAY DIFFRACTION
f_chiral_restr
0.026
536
X-RAY DIFFRACTION
f_plane_restr
0.005
561
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6001-2.7371
0.3832
143
0.2834
1749
X-RAY DIFFRACTION
97
2.7371-2.9086
0.3239
140
0.2578
1752
X-RAY DIFFRACTION
96
2.9086-3.1331
0.3155
144
0.2359
1740
X-RAY DIFFRACTION
96
3.1331-3.4482
0.2985
143
0.2089
1768
X-RAY DIFFRACTION
97
3.4482-3.9467
0.2405
146
0.177
1743
X-RAY DIFFRACTION
96
3.9467-4.9709
0.2018
141
0.1719
1761
X-RAY DIFFRACTION
97
4.9709-39.4467
0.216
146
0.1879
1787
X-RAY DIFFRACTION
96
+
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