Mass: 18.015 Da / Num. of mol.: 523 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
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Sample preparation
Crystal
ID
Density Matthews (Å3/Da)
Density % sol (%)
1
2.05
40
2
2.24
45
Crystal grow
Temperature (K)
Crystal-ID
Method
pH
Details
290
1
vapor diffusion, sitting drop
9.5
Microlytics MCSG1 screen, a2: 100mM CHES/NaOH, pH 9.5, 30% PEG 3000; BrovA.17370.a.B2.PS02137 at 25mg/ml; cryo: Al's oil; tray 257610a2, puck wln2-3; crystal #2 was used for phasing
290
2
vapor diffusion, sitting drop
7.5
Microlytics MCSG1 screen, c10: 1M LiCl, 100mM Na-acetate, 30% PEG 6000; the crystal was incubated in two cryo/phasing solution for 30sec each: 4.5ul reservoir + 0.5ul of 2.5M NaI in ethylene glycol, and 4ul reservoir + 1ul of 2.5M NaI in ethylene glycol, final 500mM NaI and 20% ethylene glycol; this is a different crystal form: P212121 with a=60.7AA, b=67.26AA, c=94.5AA; this crystal was used for phasing; tray 257610c10, puck ilg3-2
Method to determine structure: SAD Starting model: structure initially solved via Iodide SAD in oP crystal form, this model was used for Molecular Replacement into mP crystal form Resolution: 1.3→30.424 Å / SU ML: 0.11 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 15.78 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1611
2009
2.39 %
Random selection
Rwork
0.1373
81905
-
-
obs
0.1379
83914
97.9 %
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Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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