Mass: 18.015 Da / Num. of mol.: 4012 / 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: 2.41 Å3/Da / Density % sol: 48.91 % / Description: NONE
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop Details: RATIO 1:1, 293K, HANGING DROP. RESERVOIR CONDITION: 0.2 M NACL, 30% (V/V) MPD AND 0.1 M SODIUM ACETATE PH 4.6
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9799 Å / Relative weight: 1
Reflection
Resolution: 1.7→48.8 Å / Num. obs: 460688 / % possible obs: 94.8 % / Observed criterion σ(I): 0 / Redundancy: 5.7 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 9.3
Reflection shell
Resolution: 1.7→1.73 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 1.4 / % possible all: 70.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: OPEN CONFORMATION OF FRANCISELLA TULARENSIS CLPP AT 1.9 A Resolution: 1.7→176.92 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.936 / SU B: 2.936 / SU ML: 0.093 / Cross valid method: THROUGHOUT / ESU R: 0.13 / ESU R Free: 0.125 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24195
22958
5 %
RANDOM
Rwork
0.2042
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obs
0.20608
437589
94.7 %
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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: MASK