Mass: 18.015 Da / Num. of mol.: 617 / Source method: isolated from a natural source / Formula: H2O
Sequence details
TWO POINT MUTATIONS, COMPARED TO THE DATABASE SEQUENCE, WERE FOUND IN THE STRUCTURE. A60T AND ...TWO POINT MUTATIONS, COMPARED TO THE DATABASE SEQUENCE, WERE FOUND IN THE STRUCTURE. A60T AND T160A, AND CONFIRMED BY SEQUENCING OF THE CONSTRUCT. A HIS6-TAG AND LINKER, MGSSHHHHHHSSGLVPRGSH, WAS ADDED TO THE PROTEIN.
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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: 3.12 Å3/Da / Density % sol: 60.63 % / Description: NONE
Crystal grow
pH: 5.6 Details: CRYSTALS WERE OBTAINED FROM 200 MM AMMONIUM ACETATE, 100 MM SODIUM CITRATE PH 5.6 AND 30%(W/V) PEG 4000
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.93 Å / Relative weight: 1
Reflection
Resolution: 1.6→51.35 Å / Num. obs: 80072 / % possible obs: 95.2 % / Redundancy: 4.88 % / Biso Wilson estimate: 13.2 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 10.5
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 4.28 % / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 3.2 / % possible all: 74.1
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.6→51.367 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.952 / SU B: 2.27 / SU ML: 0.042 / Cross valid method: THROUGHOUT / ESU R: 0.072 / ESU R Free: 0.072 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1806
4018
5.08 %
RANDOM
Rwork
0.1593
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obs
0.16
80066
95.02 %
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Solvent computation
Ion probe radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL PLUS MASK