Mass: 567.650 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C26H50NO10P
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION
-
Sample preparation
Crystal
Density Matthews: 3.9 Å3/Da / Density % sol: 68.45 %
Crystal grow
Temperature: 281 K / Method: vapor diffusion, hanging drop / pH: 7.9 Details: 21% PEG 400, 0.1M Tris pH 7.9, 0.1 M NaCl, 3% 1,6 hexanediol and 4% 1,3-propanediol as additive to the drop only PH range: 7.9
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.873 Å / Relative weight: 1
Reflection
Resolution: 3.5→101 Å / Num. obs: 22191 / % possible obs: 98.9 % / Redundancy: 6.5 % / Rmerge(I) obs: 0.095 / Net I/σ(I): 13
Reflection shell
Resolution: 3.5→3.69 Å / Redundancy: 6.5 % / Rmerge(I) obs: 0.799 / Mean I/σ(I) obs: 1.9 / % possible all: 99.8
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0131
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.5→150.76 Å / Cor.coef. Fo:Fc: 0.889 / Cor.coef. Fo:Fc free: 0.883 / SU B: 57.103 / SU ML: 0.754 / Cross valid method: THROUGHOUT / ESU R Free: 0.661 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.31096
1115
5.1 %
RANDOM
Rwork
0.2788
-
-
-
obs
0.28036
20774
98.64 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK