Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn
Sequence details
THE CONSTRUCT CONTAINS AN N-TERMIANL HIS TAG 'GHHHHHHEL'. COMPARED TO THE WILDTYPE FORM, THE ...THE CONSTRUCT CONTAINS AN N-TERMIANL HIS TAG 'GHHHHHHEL'. COMPARED TO THE WILDTYPE FORM, THE PROTEIN HAS SEVEN MUTATIONS. THEY ARE A41C, C46A, I53V, I70L, M96L, V107D AND C113A.
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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: 3.91 Å3/Da / Density % sol: 68.56 % / Description: NONE
Crystal grow
Temperature: 277 K / Method: lipidic cubic phase / pH: 5.6 Details: 3-5 %(V/V) 2-METHYL-2, 4-PENTANEDIOL (MPD), 0.1 M SODIUM CHLORIDE, 0.06 M MAGNESIUM ACETATE, 0.1 M SODIUM CITRATE/HCL PH 5.6. CRYSTALLIZED USING THE IN MESO (LIPIDIC CUBIC PHASE, LCP) METHOD ...Details: 3-5 %(V/V) 2-METHYL-2, 4-PENTANEDIOL (MPD), 0.1 M SODIUM CHLORIDE, 0.06 M MAGNESIUM ACETATE, 0.1 M SODIUM CITRATE/HCL PH 5.6. CRYSTALLIZED USING THE IN MESO (LIPIDIC CUBIC PHASE, LCP) METHOD AT 4 DEGREES CELCIUS WITH THE 7.8 MONOACYLGLYCEROL (7.8 MAG) AS THE HOSTING LIPID.
Resolution: 3.3→57.035 Å / SU ML: 0.49 / σ(F): 1.34 / Phase error: 33.75 / Stereochemistry target values: ML Details: THERE ARE SIX NCS-RELATED MOLECULES IN THE ASYMMETRIC UNIT BUT NCS RESTRAINTS WERE NOT USED IN THE REFINEMENT.
Rfactor
Num. reflection
% reflection
Rfree
0.2821
752
5 %
Rwork
0.241
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obs
0.2431
15102
95.74 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 75.01 Å2
Refinement step
Cycle: LAST / Resolution: 3.3→57.035 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4551
0
89
0
4640
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.001
4711
X-RAY DIFFRACTION
f_angle_d
0.357
6410
X-RAY DIFFRACTION
f_dihedral_angle_d
9.556
1620
X-RAY DIFFRACTION
f_chiral_restr
0.025
814
X-RAY DIFFRACTION
f_plane_restr
0.001
765
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
3.3005-3.5553
0.3385
147
0.2889
2914
X-RAY DIFFRACTION
99
3.5553-3.913
0.3696
142
0.3294
2459
X-RAY DIFFRACTION
84
3.913-4.479
0.2404
159
0.1982
2890
X-RAY DIFFRACTION
98
4.479-5.6423
0.2889
142
0.2302
2991
X-RAY DIFFRACTION
99
5.6423-57.0438
0.2569
162
0.2329
3096
X-RAY DIFFRACTION
98
+
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