RosettaCommons / RosettaCommons/foundry

the final RMSD is very high

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Description

I tried to use rfd3,mpnn and rf3 to make a demo.
First, i used rfd3 to redesign the sequence of A179-230 with cotig parameter.
The output use the ligandmpnn to redesign the sequence in A179-230 and resultec in "DTARFD3, id=1, T=0.1, seed=111, overall_confidence=0.5297, ligand_confidence=0.5339, seq_rec=0.3500
"
It seems very low.
Finally, i used the json file as below:
{
"name": "dimer_PLP_MN_complex",
"components": [
{
"seq": "RGIALPPAAQPGDPLARVDTPSLVLDLPAFEANLRAMQAWADRHEVALRPHAKAHKCPEIALRQLALGARGICCQKVSEALPFVAAGIRDIHISNEVVGPAKLALLGQLARAAKISVCVDNAENLAQLSAAMTRAGAEIDVLVEVDVGQGRCGVSDDATVLALAQQARALPGLRCVGVDDSARAVPGLRTVGGGTGSVEFDAASGVYTELQAGSYAFMDSDYGANEWNGPLKFQNSLFVLSTVMSTPAPGRVILDAGLKSTTAECGPPAVYGEPGLTYAAINDEHGVVRVEPGAQAPALGAVLRLVPSHVDPTFNLHDGLVVVKDGVVQDVWEIAARGFSR",
"chain_id": "A"
},
{
"seq": "GIALPPAAQPGDPLARVDTPSLVLDLPAFEANLRAMQAWADRHEVALRPHAKAHKCPEIALRQLALGARGICCQKVSEALPFVAAGIRDIHISNEVVGPAKLALLGQLARAAKISVCVDNAENLAQLSAAMTRAGAEIDVLVEVDVGQGRCGVSDDATVLALAQQARALPGLNFAGLQAYHGSVQHYRTREERAAVCRQAARIAASYAQLLRESGIACDTITGGGTGSVEFDAASGVYTELQAGSYAFMDSDYGANEWNGPLKFQNSLFVLSTVMSTPAPGRVILDAGLKSTTAECGPPAVYGEPGLTYAAINDEHGVVRVEPGAQAPALGAVLRLVPSHVDPTFNLHDGLVVVKDGVVQDVWEIAARGFSR",
"chain_id": "B"
},
{
"ccd_code": "PLP",
"chain_id": "C"
},
{
"ccd_code": "PLP",
"chain_id": "D"
},
{
"ccd_code": "PLP",
"chain_id": "E"
},
{
"ccd_code": "PLP",
"chain_id": "F"
},
{
"ccd_code": "MN",
"chain_id": "G"
},
{
"ccd_code": "MN",
"chain_id": "H"
}
]
}

and the predicted structure is not very good, with the score as below:
{
"chain_ptm": [0.69,0.7,0.6,0.59,0.59,0.59,0.61,0.6],
"chain_pair_pae_min": [
[null,19.69,19.33,17.34,11.66,12.59,12.78,12.45],
[null,null,9.1,13.19,17.95,17.28,12.25,12.64],
[null,null,null,16.05,18.24,18.66,12.66,12.56],
[null,null,null,null,18.34,18.23,12.99,12.78],
[null,null,null,null,null,17.27,13.14,12.83],
[null,null,null,null,null,null,12.9,13.01],
[null,null,null,null,null,null,null,12.37],
[null,null,null,null,null,null,null,null]
],
"chain_pair_pde_min": [
[null,8.49,8.51,7.87,6.38,6.62,10.98,11.1],
[null,null,4.71,6.55,8.14,7.91,10.9,10.63],
[null,null,null,5.13,6.75,6.59,12.44,11.08],
[null,null,null,null,6.47,6.81,12.86,11.92],
[null,null,null,null,null,6.26,12.31,12.46],
[null,null,null,null,null,null,12.1,13.35],
[null,null,null,null,null,null,null,15.57],
[null,null,null,null,null,null,null,null]
],
"chain_pair_pae": [
[null,25.8,24.87,24.08,21.4,22.09,17.17,16.93],
[null,null,19.46,21.65,24.33,24.17,16.66,16.95],
[null,null,null,19.78,23.19,23.25,16.05,16.0],
[null,null,null,null,22.68,23.24,16.3,16.23],
[null,null,null,null,null,21.27,16.37,16.12],
[null,null,null,null,null,null,16.17,16.25],
[null,null,null,null,null,null,null,12.54],
[null,null,null,null,null,null,null,null]
],
"chain_pair_pde": [
[null,11.62,10.45,10.2,9.13,9.6,12.67,12.77],
[null,null,7.79,9.17,10.24,10.25,12.57,12.34],
[null,null,null,7.16,8.25,8.35,13.45,12.05],
[null,null,null,null,8.16,8.46,13.75,12.65],
[null,null,null,null,null,8.35,13.2,13.41],
[null,null,null,null,null,null,12.75,14.16],
[null,null,null,null,null,null,null,15.57],
[null,null,null,null,null,null,null,null]
],
"overall_plddt": 0.6909,
"overall_pde": 9.3398,
"overall_pae": 21.6883,
"ptm": 0.4506063461303711,
"iptm": 0.3327164351940155,
"has_clash": false,
"ranking_score": 0.3563
}

The RMSD between model_0.cif (predicted by rf3) RFD3 output is 20.434.
Is there any problem in my workflow? The demo used structure (PDB 4v15)

Contributor guide

Open the contributing guide

First steps

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  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by reproducing the described RFD3 → MPNN → RF3 workflow with the 4v15-derived JSON input and inspect model_0.cif. Compare the reported RMSD and confidence metrics at each stage; done means determining whether the workflow or input setup explains the discrepancy, with the findings documented.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
machine-learning
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
28/100

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