Mass: 18.015 Da / Num. of mol.: 418 / 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: 2.1 Å3/Da / Density % sol: 41.3 % / Description: NONE
Crystal grow
Temperature: 279 K / Method: microbatch / pH: 7.1 Details: MICROBATCH METHOD; PROTEIN AT 45 MG/ML IN 10MM SODIUM PHOSPHATE WITH 0.25M SODIUM DL-TARTRATE (PH=7.1) AND 10% (V/V) GLYCEROL; CRYSTALS GROWN AT 6 C
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
SYNCHROTRON
ESRF
ID15B
1
0.2214
SYNCHROTRON
NSLS
X6A
2
0.91
Detector
Type
ID
Detector
Date
MARRESEARCH
1
IMAGE PLATE
Sep 20, 2007
ADSC CCD
2
CCD
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
BRAGG-MONO
SINGLEWAVELENGTH
M
x-ray
1
2
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.2214
1
2
0.91
1
Reflection
Resolution: 1.1→20 Å / Num. obs: 104165 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 8.2 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 24.2
Reflection shell
Resolution: 1.1→1.12 Å / Redundancy: 8.5 % / Rmerge(I) obs: 0.63 / Mean I/σ(I) obs: 2.1 / % possible all: 100
Resolution: 1.1→19.75 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.977 / SU B: 0.602 / SU ML: 0.013 / Cross valid method: THROUGHOUT / ESU R: 0.023 / ESU R Free: 0.023 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14
5196
5 %
RANDOM
Rwork
0.125
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-
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obs
0.126
98770
100 %
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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