A: Intermediate compound 10 for maxamycins synthesis hetero molecules
defined by author
Evidence: The molecules have chain IDs A,B,C,D, but the widget below is saying those chain ID's do not exist. But whatever they are called, there are 4 molecules in the AU along with solvent.
1.96 kDa, 1 polymers
Theoretical mass
Number of molelcules
Total (without water)
1,961
10
Polymers
1,673
1
Non-polymers
288
9
Water
18
1
Type
Name
Symmetry operation
Number
identity operation
1_555
x,y,z
1
2
B: Intermediate compound 10 for maxamycins synthesis hetero molecules
Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
Y
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 1.79 Å3/Da / Density % sol: 31.13 % / Description: colorless block
Crystal grow
Temperature: 293 K / Method: evaporation / Details: Slow evaporation from methanol/acetone/CH2Cl2
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.54178 Å
Detector
Type: BRUKER SMART 2000 / Detector: CCD / Date: Jun 29, 2021
Radiation
Monochromator: Double Bounce Multilayer Mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 0.897→25.75 Å / Num. obs: 35666 / % possible obs: 99.5 % / Observed criterion σ(I): 0 / Redundancy: 5.92 % / Rmerge(I) obs: 0.0862 / Net I/σ(I): 8.5
Reflection shell
Resolution: 0.9→0.92 Å / Redundancy: 2.22 % / Rmerge(I) obs: 0.5394 / Mean I/σ(I) obs: 1.3 / Num. unique all: 1320 / % possible all: 89.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
APEX 2
datareduction
APEX 2
datascaling
SHELXT
phasing
Refinement
Method to determine structure: AB INITIO PHASING / Resolution: 0.9→25.75 Å / Cor.coef. Fo:Fc: 0.986 / Cor.coef. Fo:Fc free: 0.987 / SU B: 0.483 / SU ML: 0.012 / Cross valid method: FREE R-VALUE / σ(F): 0 / ESU R: 0.015 / ESU R Free: 0.016 Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT FILE
Rfactor
Num. reflection
% reflection
Rfree
0.132
1772
4.97 %
Rwork
0.118
-
-
obs
-
35652
99.4 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT