Collaborative Crystallography Experimental Info Sheet

CC Experimental Info Sheet

Introduction

In order for your data to be collected and processed efficiently, it is very important to let us know exactly what is expected for each sample. To accomplish this, we have setup a spread sheet that needs to be filled out by the CC pilot program participants when sending us their samples. The relevant excel spread sheet can be found here. The sheet has 4 tabs: basic details, screening information, collection and processing results, and structure solution and refinement. Below, examples and clarifications on each of these sections is given.  Basic detail The tab Basic Details contains overall information regarding the project. There are four main sections to be filled out: project info, group info, experimental details, dewar details, and sample details. 

Project info

  • Project ID: CC project ID
  • Date: Date when filling out this form (month/day/year)

Group info

  • PI: Name of the PI for the project
  • institute: Main affiliation of the PI
  • Email address: Email address of PI
  • Contact ph. no.: Phone number of PI

Experimenter details

  • Puck owner name: Owner of a puck, Typically, the scientist responsible for the sample.
  • Email: Email address of the puck owner
  • Contact Phone Number: Phone number of puck owner. This is important information. When collecting data and we encounter problems, we can contact the person that knows best what is going on with the sample.
  • Puck names: Puck names (and possibly pin numbers) that contain puck owners sample.

Dewar details

  • Dewar Name: The name of a dewar. Because we have many dewars around, it is not a bad idea to name individual dewars for us to locate them easily.
  • Dewar contents: The content of a dewars in terms of puck names.
  • Shipped on: When dewar was shipped
  • FEDEX Tracking number: The fedex tracking number.
  • Expected return date: When do you want your dewar to be returned to us.

Sample details

  • Number of residues: Number of residues in monomer. If a hetero complex has been crystallized, indicate this with a '+' :350+240
  • Sequence: The sequence of the protein or complex.
  • Expected number of monomers: If known, give expected number of units in the ASU
  • Expected solvent content: If known, give expected solvent content.
 

Screening information

 
The screening info tab in the worksheet, has two sections. One part that needs to be filled out by the participant and one part that will be filled out while screening. Sections in red are to be filled out by CC staff only.

To be filled out by CC particpant

  • Puck name: Name of puck
  • Pin No: Pin number (p1-p16)
  • XtalID: A unique xtal ID
  • Priority: Priority of this crystal. 1 is high, 4 is low. Usefull when time is limited
  • Space group: Expected space group
  • Unit cell: Excpect unit cell
  • Expected resolution: Expected resolution
  • Cutoff resolution: If the crystal diffracts to this resolution of better, the data will be collected
  • Experiment type: Native, MAD or SAD. For MAD indicate what kind of experiment is desired. Use terms like infl, pk, hrem and2wmad, 3wmad or sad. Note that when we are able to solve the substructure and get a decent map with a SAD experiment, we might move to another crystal. It is therefore important for us to know all sample details so that we can use the beamtime as efficiently as possible
  • Heavy atom content: Needed for MAD or SAD experiment
  • Other comments: Other usefull comments such as previous experiences in terms of splitting of crystal, radiation sensitivity etc.

To be filled out by CC staff

  • Observed resolution: Resolution to where spots are seen on a single image
  • Ice rings: indicates the presence of ice rings (None, medium, Severe)
  • Mosaicty: Mosacity as observed from a single or two images
  • Spot shape: How do the spots look?
  • Lattice: Indication of number of lattices. Single means that the lattice is single, Multiple indicates more then a single lattice, Salt indicates that the crystal is in fact a salt
  • Collectable: Whether the data can be succesfully indexed and is collectable
  • Data prefix: Data prefix used when collecting from this crystal. If None is given, no data was collected for this crystal
  • Unit cell: Unit cell as obtained from initial autoindexing
  • Point group: Point group as obtained from initial auto indexing

Collection and processing results - to be completed by CC staff

  • puck name
  • pin no
  • Xtal ID
  • data prefix
  • No. Frames
  • Total phi range
  • delta phi
  • Exposure time/frame
  • detector distance
  • pass type
  • energy
  • wavelength
  • f' and f"
  • space group
  • refined unit cell paramneters
  • processing resolution
  • refined mosaicity
  • rsym overall
  • i/sigi overall
  • rsym highest resolution
  • isig highest resolution
  • redudancy
  • anomalous redundancy
  • completeness overall
  • Anomalous completeness
  • data strenghth
  • Total no of reflectiuon
  • unique reflections

Structure solution and refinement - to be completed by CC staff

  • Substructure solution
  • Molecular replacement
  • initial phasing
  • Map quality
  • Model building results
0