Mass: 18.015 Da / Num. of mol.: 123 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
(4R)-2-METHYLPENTANE-2,4-DIOL (MRD): FROM CRYSTALLIZATION REAGENT MPD
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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: 2.01 Å3/Da / Density % sol: 39 % / Description: NONE
Crystal grow
Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7 Details: HANGING DROP METHOD AT 295K. DROP IS 1 MICROL OF 50 MG/ML PROTEIN AND 1 MICROL OF WELL SOLUTION. WELL VOLUME IS 1ML OF 70 % MPD FROM HAMPTON RESEARCH.
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
Wavelength (Å)
SYNCHROTRON
ESRF
ID15B
1
0.22
0.22
SYNCHROTRON
NSLS
X6A
2
Detector
Type
ID
Detector
Date
Details
TRIXXEL
1
FLAT PANEL
Jul 19, 2008
SINGLEBOUNCEBENTBRAGGMONO
ADSC CCD
2
CCD
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SI(311)
SINGLEWAVELENGTH
M
x-ray
1
2
x-ray
1
Radiation wavelength
Wavelength: 0.22 Å / Relative weight: 1
Reflection
Resolution: 1.52→20 Å / Num. obs: 17977 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 6.6 % / Biso Wilson estimate: 11.2 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 19.6
Reflection shell
Resolution: 1.52→1.54 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.24 / Mean I/σ(I) obs: 3.4 / % possible all: 89.1
Resolution: 1.52→19.3 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.945 / SU B: 2.645 / SU ML: 0.045 / Cross valid method: THROUGHOUT / ESU R: 0.096 / ESU R Free: 0.081 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19902
915
5.1 %
RANDOM
Rwork
0.14621
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-
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obs
0.14874
17023
100 %
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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: BABINET MODEL WITH MASK