Main X-ray Ligand analysis Geometry details Refinement progress Real-space correlation coefficients MolProbity analysis

Ligand analysis

Residue Picture Statistics Geometry Analysis
880
A 501 A

Density around 880 A 501 A:
2mFo-DFc (at 1.3 rmsd) in grey.
mFo-DFc (at 3 rmsd) in red (negative) and green (positive),
(picture produced with PyMOL)

CC(2Fo-Fc) -
min(B-factor)‡ 5.4
avg(B-factor)‡ 13.4
max(B-factor)‡ 23.4
min(occ)‡ 0.69
max(occ)‡ 1.00
‡ hydrogen atoms excluded
Mogul Analysis:
"bad" bonds 0/38
"bad" angles 0/45
"unusual" dihedrals 1/4
"bad" rings 0/5
bonds rms Z 0.4
angles rms Z 0.7

Restraints used

Detailed report

Mogul bonds
"good""unknown"
Details

Mogul angles
"ok" "good""unknown"
Details

Mogul dihedrals
 "unusual" "rare""common""unknown"
Details

Mogul rings
"good""unknown"
Details

880
A 501 B

Density around 880 A 501 B:
2mFo-DFc (at 1.3 rmsd) in grey.
mFo-DFc (at 3 rmsd) in red (negative) and green (positive),
(picture produced with PyMOL)

CC(2Fo-Fc) -
min(B-factor)‡ 6.2
avg(B-factor)‡ 12.7
max(B-factor)‡ 23.4
min(occ)‡ 0.31
max(occ)‡ 1.00
‡ hydrogen atoms excluded
Mogul Analysis:
"bad" bonds 0/38
"bad" angles 0/45
"unusual" dihedrals 1/4
"bad" rings 0/5
bonds rms Z 0.4
angles rms Z 0.6

Restraints used

Detailed report

Mogul bonds
"good""unknown"
Details

Mogul angles
"ok" "good""unknown"
Details

Mogul dihedrals
 "unusual" "rare""common""unknown"
Details

Mogul rings
"good""unknown"
Details

ANP
A 502

Density around ANP A 502 :
2mFo-DFc (at 1.3 rmsd) in grey.
mFo-DFc (at 3 rmsd) in red (negative) and green (positive),
(picture produced with PyMOL)

CC(2Fo-Fc) 0.861
min(B-factor)‡ 24.3
avg(B-factor)‡ 34.7
max(B-factor)‡ 44.7
min(occ)‡ 0.67
max(occ)‡ 0.67
‡ hydrogen atoms excluded
Mogul Analysis:
"bad" bonds 0/28
"bad" angles 0/33
"unusual" dihedrals 0/3
"bad" rings 0/3
bonds rms Z 1.1
angles rms Z 0.6

Restraints used

Detailed report

Mogul bonds
"poor" "ok" "good""unknown"
Details

Mogul angles
"ok" "good""unknown"
Details

Mogul dihedrals
"common""unknown"
Details

Mogul rings
"good""unknown"
Details

help? see BUSTER wiki Ligand Reports
Main X-ray Ligand analysis Geometry details Refinement progress Real-space correlation coefficients MolProbity analysis