Mass: 18.015 Da / Num. of mol.: 578 / Source method: isolated from a natural source / Formula: H2O
Sequence details
TWO MUTATIONS AT K141C AND V199C. THE OTHER THREE DIFFERENCES OBSERVED IN EACH CHAIN WHEN MAPPED TO ...TWO MUTATIONS AT K141C AND V199C. THE OTHER THREE DIFFERENCES OBSERVED IN EACH CHAIN WHEN MAPPED TO UNIPROT DOES NOT EXIST IN THE SEQUENCE FOR THE NOVOZYMES C. BRAAKII PHYTASE WHEN MAPPED TO THE DATABASE OF PATENT SEQUENCES GENPEPT:114206690
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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: 3.07 Å3/Da / Density % sol: 59.92 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.934 Å / Relative weight: 1
Reflection
Resolution: 2.3→35 Å / Num. obs: 49385 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 6.7 % / Rmerge(I) obs: 0.01 / Net I/σ(I): 16.1
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.3→35.08 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.895 / SU B: 6.292 / SU ML: 0.156 / Cross valid method: THROUGHOUT / ESU R: 0.281 / ESU R Free: 0.216 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY THERE ARE TWO INDEPENDENT PROTEIN MONOMERS IN THE ASYMMETRIC UNIT. FOR CHAIN A THERE WAS GOOD ELECTRON ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY THERE ARE TWO INDEPENDENT PROTEIN MONOMERS IN THE ASYMMETRIC UNIT. FOR CHAIN A THERE WAS GOOD ELECTRON DENSITY FOR RESIDUES 6-116, 120-138, 14-179, 186-201, 208- 410, AND FOR CHAIN B RESIDUES 5-201, 208-222, 224-411.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23726
2466
5 %
RANDOM
Rwork
0.1948
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obs
0.19694
46883
99.99 %
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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: MASK