Mass: 18.015 Da / Num. of mol.: 178 / 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: 2.03 Å3/Da / Density % sol: 39.4 % / Description: NONE
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: CRYSTALLIZATION BY HANGING DROP AT 4C. CONDITIONS IN DROP: PROTEIN AT 35 MG/ML IN 200MM TRIS (PH=8.0) AND 30% (V/V) (S)-MPD. CONDITIONS IN RESERVOIR: 200MM TRIS (PH=8.0) AND 60% (V/V) (S)-MPD.
Monochromator: SI(111) CHANNEL CUT / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8856 Å / Relative weight: 1
Reflection
Resolution: 1.2→30 Å / Num. obs: 36597 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 14 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 45.1
Reflection shell
Resolution: 1.2→1.22 Å / Redundancy: 12.7 % / Rmerge(I) obs: 0.79 / Mean I/σ(I) obs: 3.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INHOUSE MODEL Resolution: 1.2→21.48 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.969 / SU B: 1.061 / SU ML: 0.022 / Cross valid method: THROUGHOUT / ESU R: 0.038 / ESU R Free: 0.04 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES ARE REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16729
1825
5 %
RANDOM
Rwork
0.12918
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obs
0.13109
34682
99.61 %
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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: BABINET MODEL WITH MASK