Mass: 18.015 Da / Num. of mol.: 415 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE SEQUENCE IS BASED ON GENBANK BAR72452.1. N-TERMINAL RESIDUES MGSSHHHHHHSSGLVPRGSHMA REPRESENT ...THE SEQUENCE IS BASED ON GENBANK BAR72452.1. N-TERMINAL RESIDUES MGSSHHHHHHSSGLVPRGSHMA REPRESENT EXPRESSION TAGS.
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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: 2.19 Å3/Da / Density % sol: 43.93 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 / Details: 20% PEG MME 2000, 100 mM Tris-HCl / PH range: 8.0 - 9.0
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.1→50 Å / Num. obs: 42956 / % possible obs: 100 % / Redundancy: 13.9 % / Rmerge(I) obs: 0.076 / Net I/σ(I): 38.4
Reflection shell
Resolution: 2.1→2.18 Å / Redundancy: 13.7 % / Rmerge(I) obs: 0.423 / Mean I/σ(I) obs: 6.7 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
HKL-2000
dataprocessing
HKL-2000
datascaling
MOLREP
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.1→37.37 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.951 / SU B: 3.773 / SU ML: 0.1 / Cross valid method: THROUGHOUT / ESU R: 0.188 / ESU R Free: 0.151 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18709
2164
5.1 %
RANDOM
Rwork
0.1534
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obs
0.15514
40667
99.94 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK