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: 3.45 Å3/Da / Density % sol: 64.3 %
Crystal grow
Method: vapor diffusion / pH: 4.8 Details: PRIOR TO CRYSTALLIZATION THE PROTEIN WAS PREINCUBATED WITH 3.8 MM CACL2 TO REACH A FINAL PROTEIN CONCENTRATION OF 10 MG/ML AND A PRTEIN:METAL ION RATIO 1:10. CRYSTALLIZATION EXPERIMENTS WERE ...Details: PRIOR TO CRYSTALLIZATION THE PROTEIN WAS PREINCUBATED WITH 3.8 MM CACL2 TO REACH A FINAL PROTEIN CONCENTRATION OF 10 MG/ML AND A PRTEIN:METAL ION RATIO 1:10. CRYSTALLIZATION EXPERIMENTS WERE CARRIED OUT AT ROOM TEMPERATURE. CRYSTALS WERE GROWN USING VAPOUR DIFFUSION TECHNIQUES FROM DROPS CONTAINING SOS3-CA, RESERVOIR SOLUTIONS (24%(W/V) METHYL-PENTANEDIOL, 18%(W/V) POLYETHYLENE GLYCOL 4000 AND 0.1 NA-CITRATE PH 4.8) AND NAI 1M IN A RATIO 2:1:0.75
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 2.7→62 Å / Num. obs: 9757 / % possible obs: 100 % / Observed criterion σ(I): 1.4 / Redundancy: 3.7 % / Rmerge(I) obs: 0.057 / Net I/σ(I): 4.4
Reflection shell
Resolution: 2.7→2.85 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 1.4 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.1.24
refinement
MOSFLM
datareduction
SCALA
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.7→20 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.932 / SU B: 11.759 / SU ML: 0.239 / Cross valid method: THROUGHOUT / ESU R: 0.495 / ESU R Free: 0.304 / 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
0.264
507
5.2 %
RANDOM
Rwork
0.235
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obs
0.237
9213
100 %
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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