Mass: 18.015 Da / Num. of mol.: 686 / 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: 2.52 Å3/Da / Density % sol: 51.11 %
Crystal grow
Temperature: 293.15 K / Method: vapor diffusion, sitting drop Details: 30 mM Glutamate, 30 mM Alanine, 30 mM Glycine, 30 mM Lysine, 30 mM Serine, 100 mM Tris/Bicine pH 8.5, 8 % Ethylene glycol, 16 % PEG 8000
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97835 Å / Relative weight: 1
Reflection
Resolution: 1.95→49.55 Å / Num. obs: 144883 / % possible obs: 99.9 % / Redundancy: 12.7 % / CC1/2: 0.999 / Net I/σ(I): 19.7
Reflection shell
Resolution: 1.95→1.98 Å / Redundancy: 10.8 % / Mean I/σ(I) obs: 2.5 / CC1/2: 0.809 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0232
refinement
XDS
datareduction
Aimless
datascaling
SHELXCD
phasing
HKL2Map
phasing
SHELXDE
phasing
BUCCANEER
modelbuilding
ARP/wARP
modelbuilding
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 1.95→49.55 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.95 / SU B: 7.489 / SU ML: 0.105 / Cross valid method: THROUGHOUT / ESU R: 0.147 / ESU R Free: 0.134 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20799
7185
5 %
RANDOM
Rwork
0.17265
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obs
0.1744
137670
99.92 %
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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: MASK