Mass: 14289.056 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli (E. coli)
Mass: 18.015 Da / Num. of mol.: 70 / 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: 2.49 Å3/Da / Density % sol: 50.53 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: protein concentration 40 mg/ml well 25% w/v PEG MME 3350, 200 mM ammonium sulfate, 100 mM Hepes
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.11583 Å
Detector
Type: DECTRIS PILATUS3 S 6M / Detector: CCD / Date: Jan 3, 2017
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.11583 Å / Relative weight: 1
Reflection
Resolution: 1.35→48.81 Å / Num. obs: 32653 / % possible obs: 100 % / Redundancy: 6.8 % / Rmerge(I) obs: 0.031 / Net I/σ(I): 24.5
Reflection shell
Resolution: 1.35→1.39 Å / Rmerge(I) obs: 0.624 / Mean I/σ(I) obs: 2.4 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: T9 holo Resolution: 1.35→48.81 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.961 / SU B: 1.472 / SU ML: 0.027 / Cross valid method: THROUGHOUT / ESU R: 0.048 / ESU R Free: 0.047 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18887
1622
5 %
RANDOM
Rwork
0.16177
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obs
0.16314
30970
99.9 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å