Mass: 18.015 Da / Num. of mol.: 200 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
NORETHINDRONE (NDR): ALSO KNOWN AS NORETHISTERONE MIFEPRISTONE (486): RU486, 11BETA-4-N, N- ...NORETHINDRONE (NDR): ALSO KNOWN AS NORETHISTERONE MIFEPRISTONE (486): RU486, 11BETA-4-N, N-DIMETHYLAMINOPHENYL-17ALPHA-PROP-1-YNYL-DELTA4, 9-ESTRADIENE-17BETA-OL-3-ONE
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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: 2.12 Å3/Da / Density % sol: 41.46 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.934 Å / Relative weight: 1
Reflection
Resolution: 1.8→47 Å / Num. obs: 45609 / % possible obs: 96.1 % / Observed criterion σ(I): -5 / Redundancy: 3.4 % / Biso Wilson estimate: 21.2 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 7.3
Reflection shell
Resolution: 1.8→1.9 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.9 / Mean I/σ(I) obs: 1.2 / % possible all: 77.8
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Processing
Software
Name
Version
Classification
REFMAC
5.4.0078
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→69.67 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.941 / SU B: 7.412 / SU ML: 0.098 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.142 / ESU R Free: 0.128 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE DIMETHYLAMINOREMARK A909. IN REALITY WE PROBABLY OBSERVE THE AVERAGE OF AN ENSEMBLE OF SUBTLY DIFFERENT ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE DIMETHYLAMINOREMARK A909. IN REALITY WE PROBABLY OBSERVE THE AVERAGE OF AN ENSEMBLE OF SUBTLY DIFFERENT DIMETHYLANILINE AND MET909 ORIENTATIONS, EACH STERICALLY ALLOWED. FOR THE FINAL REFINEMENT I SET THE OCCUPANCY OF M909 SIDECHAIN TO 0, TO IMPROVE THE FIT OF THE DIMETHYLANILINE TO THE ELECTRON DENSITY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.218
2333
5.1 %
RANDOM
Rwork
0.185
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obs
0.187
43248
96 %
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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: MASK