- PDB-5lj2: N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)... -
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Basic information
Entry
Database: PDB / ID: 5lj2
Title
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
Mass: 15099.380 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: SM residues residual from cleavage of expression tag Source: (gene. exp.) Homo sapiens (human) / Gene: BRD4, HUNK1 / Plasmid: pET26b / Production host: Escherichia coli (E. coli) / References: UniProt: O60885
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97565 Å / Relative weight: 1
Reflection
Resolution: 1.19→44.28 Å / Num. obs: 39426 / % possible obs: 92.7 % / Redundancy: 5.6 % / Rmerge(I) obs: 0.052 / Net I/σ(I): 15.8
Reflection shell
Resolution: 1.19→1.23 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.535 / Mean I/σ(I) obs: 1.8 / % possible all: 58.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Resolution: 1.19→17.27 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.961 / SU B: 1.515 / SU ML: 0.034 / Cross valid method: THROUGHOUT / ESU R: 0.049 / ESU R Free: 0.05 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2076
1929
4.9 %
RANDOM
Rwork
0.1866
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obs
0.18762
37417
92.57 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å