Course_June17 21_2024 - I2PC/scipion-courses GitHub Wiki
Model Building
Model Building Agenda
June 17th
- 09:00 - 09:15: Welcome
- 09:15 - 10:15: Introduction to the compute environment to be used in this course (aws/scipion) (P)
- 10:15 - 11:00: General introduction to model building in cryo-EM (M)
- Example 1: Try to model with Coot
- 11:00 - 11:30: coffee break
- 11:30 - 13:00: Introduction to the data used in the practical sessions (human_haemoglobin) (details here) (M)
- Review Kahoot students, teacher (R: 000 - Scipion Model building )
- Homology modeling workflow (r)
- Import map and sequence. Input data (R)
- 13:00-13:30: Map preprocessing (M)
TAKE HOME MESSAGE: Try to improve the visual aspect of your map in terms of connectivity and/or details before tracing it.
- 13:30-14:30: Lunch
- 14:30-16:00: Getting a first estimate of the model "de novo" (AlphaFold & ModelAngelo) and by sequence homology. (R-R-M)
TAKE HOME MESSAGE: Use the structure of an homologous sequence if you have it, otherwise try ModelAngelo if your map's resolution is good enough, alternatively try to predict the structure with AlphaFold.
- 16:00-16:30: Coffee break
- 16:30-17:00: Continue with previous task.
- 17:00-17:30: Structure analysis: Structure comparison (M)
TAKE HOME MESSAGE: Models are always wrong... but some are useful.
- 17:30-18:00: Rigid Fitting of Initial Models (R)
- 18:00: End of the day
June 18th
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09:00-09:30: Review yesterday's work (R)
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09:30-11:00: Flexible fitting (Coot) and Validation
- Coot Tutorial (R)
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11:00-11:30: Coffee break
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11:30-13:30: Flexible fitting (Phenix & Refmac) and Validation (M-M)
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13:30-14:30: Lunch
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14:30-15:00: Review Kahoot students, teacher (R: 0001 - revision)
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15:00-16:00: Model building of human Hgb beta subunit (R-M)
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16:00-16:30: Coffee break
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16:30-17:00 Building the model of the whole protein
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17:00-17:30: Submission of structures to EMDB. Understanding the validation report. Haemoglobin PDB full validation report (R)
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17:30: Structure analysis: chain contacts Structural search with DALI Structural search with FOLDSEEK (M)
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18:30:End of the day
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XX:XX: * Review Kahoot students, teacher (R: Review Model Building)
Course Material
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Presentations
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Practical working sessions:
Data resources and IDs
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Human haemoglobin
- 3D map: emd_3488.map, available directory Data
- sequence:
- PDB reference: 1pbx (antartic fish: Pagothenia bernacchii)
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Human ion channel-like protein TACAN
- 3D map: emd-31482.map, available directory Data
- sequence:
- UniProt ID Q9BXJ8