Mass: 18.015 Da / Num. of mol.: 40 / 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: 1
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Sample preparation
Crystal
Density Matthews: 3.48 Å3/Da / Density % sol: 64.7 %
Crystal grow
Method: vapor diffusion / pH: 4.8 Details: PRIOR TO CRYSTALLIZATION THE PROTEIN WAS PREINCUBATED WITH 3.8 MM CACL2 PLUS 3.8 MM MNCL2 TO REACH A FINAL PROTEIN CONCENTRATION OF 10 MG/ML AND A PROTEIN:METAL ION RATIO 1:10:10. ...Details: PRIOR TO CRYSTALLIZATION THE PROTEIN WAS PREINCUBATED WITH 3.8 MM CACL2 PLUS 3.8 MM MNCL2 TO REACH A FINAL PROTEIN CONCENTRATION OF 10 MG/ML AND A PROTEIN:METAL ION RATIO 1:10:10. CRYSTALLIZATION EXPERIMENTS WERE CARRIED OUT AT ROOM TEMPERATURE. CRYSTALS WERE GROWN USING VAPOUR DIFFUSION TECHNIQUES FROM DROPS CONTAINING SOS3-CA-MN, RESERVOIR SOLUTIONS (24%(W/V) METHYL-PENTANEDIOL, 16%(W/V) POLYETHYLENE GLYCOL 4000 AND 0.1 NA-CITRATE PH 4.8) AND NAI 1M IN A RATIO 2:1:0.75
Resolution: 3→20 Å / Cor.coef. Fo:Fc: 0.895 / Cor.coef. Fo:Fc free: 0.904 / SU B: 15.975 / SU ML: 0.306 / Cross valid method: THROUGHOUT / ESU R: 2.371 / ESU R Free: 0.4 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES FROM A1 - A14 AND FROM A203 - A222 ARE NOT INCLUDED IN THE MODEL. THE LOOP FROM A67 - A75 DISPLAYS POOR ELECTRON DENSITY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.262
367
5.3 %
RANDOM
Rwork
0.237
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obs
0.238
6609
97.2 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK