Mass: 18.015 Da / Num. of mol.: 119 / 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: 1.99 Å3/Da / Density % sol: 38.15 %
Crystal grow
Temperature: 295 K / Method: vapor diffusion / pH: 4.7 Details: HEWL (60 mg) was dissolved in 0.04 M acetate buffer, pH 4.7 (1 mL) and 10% NaCl (1 mL) was added to the solution. HEWL crystals were soaked for 24hrs in a solution of K2PtBr6 (10mM)
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.5418 Å
Detector
Type: Bruker Platinum 135 / Detector: CCD / Date: Feb 23, 2011
Radiation
Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.484→55.62 Å / Num. obs: 34066 / % possible obs: 94.4 % / Redundancy: 18.7 % / Rmerge(I) obs: 0.0585 / Net I/σ(I): 30.8
Reflection shell
Resolution: 1.484→1.52 Å / Redundancy: 0.4 % / Rmerge(I) obs: 0.2073 / Mean I/σ(I) obs: 1.9 / % possible all: 30.7
Resolution: 1.484→55.62 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.941 / SU B: 1.732 / SU ML: 0.065 / Cross valid method: THROUGHOUT / ESU R: 0.088 / ESU R Free: 0.088 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22292
951
5.2 %
RANDOM
Rwork
0.19003
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obs
0.19171
17499
93.7 %
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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