Mass: 18.015 Da / Num. of mol.: 772 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, GLU 805 TO GLN ENGINEERED RESIDUE IN CHAIN B, GLU 805 TO GLN ...ENGINEERED RESIDUE IN CHAIN A, GLU 805 TO GLN ENGINEERED RESIDUE IN CHAIN B, GLU 805 TO GLN ENGINEERED RESIDUE IN CHAIN C, GLU 805 TO GLN ENGINEERED RESIDUE IN CHAIN D, GLU 805 TO GLN
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.57 Å3/Da / Density % sol: 52.06 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.984 Å / Relative weight: 1
Reflection
Resolution: 2.7→30 Å / Num. obs: 55076 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 4.3 % / Rmerge(I) obs: 0.15 / Net I/σ(I): 8.9
Reflection shell
Resolution: 2.7→2.85 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.28 / Mean I/σ(I) obs: 4.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: NONE Resolution: 2.7→29.97 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.879 / SU B: 14.058 / SU ML: 0.288 / Cross valid method: THROUGHOUT / ESU R Free: 0.39 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27272
2792
5.1 %
RANDOM
Rwork
0.22326
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obs
0.22579
52263
99.98 %
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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