- PDB-5t8e: Synthesis and biological evaluation of novel selective androgen r... -
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Basic information
Entry
Database: PDB / ID: 5t8e
Title
Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.7→35.98 Å / Num. obs: 6954 / % possible obs: 95.6 % / Redundancy: 6.7 % / Rmerge(I) obs: 0.077 / Χ2: 1.012 / Net I/av σ(I): 17.128 / Net I/σ(I): 16.9 / Num. measured all: 46881
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Diffraction-ID
% possible all
2.7-2.8
5.7
0.234
1
81.6
2.8-2.91
6
0.192
1
88.7
2.91-3.04
6.3
0.163
1
91.6
3.04-3.2
6.6
0.136
1
95.8
3.2-3.4
7
0.112
1
99.9
3.4-3.66
7.4
0.092
1
99.9
3.66-4.03
7.3
0.082
1
99.9
4.03-4.62
7.1
0.071
1
99
4.62-5.81
6.9
0.063
1
99.9
5.81-50
6.8
0.06
1
99
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
SCALEPACK
datascaling
PDB_EXTRACT
3.2
dataextraction
HKL-2000
datareduction
MOLREP
phasing
Refinement
Resolution: 2.71→35.98 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.917 / SU B: 27.11 / SU ML: 0.274 / SU R Cruickshank DPI: 0.3218 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.376 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2381
327
4.7 %
RANDOM
Rwork
0.1726
-
-
-
obs
0.1757
6592
95.22 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
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