An automated model building pipeline for X-ray crystallography and cryo-EM


If you have used ModelCraft in your work, please cite:
Publication in progress

Getting Started

ModelCraft can be installed using pip.

python3 -m pip install --user modelcraft

It also requires an installation of CCP4. The CCP4 environment needs to be set up for the pipeline to work. The simplest execution requires only a reflection data file in MTZ format and a sequence file in FASTA format.

modelcraft --hklin reflections.mtz --seqin sequence.fasta

Required Arguments

--hklin FILE
Input reflection data in MTZ format.

--seqin FILE
Input protein sequence in FASTA format.

Optional Arguments

--colin-free COL e.g. FreeR_flag
Column label for the free-R flag.

--colin-fsigf COLS e.g. FP,SIGFP
Column labels for the observed amplitudes.

--colin-hl COLS e.g. HLA,HLB,HLC,HLD
Column labels for input phases as Hendrickson-Lattman coefficients.

--colin-phifom COLS e.g. PHIB,FOM
Column labels for input phases as a phase and figure of merit.

--cycles N default: 25
Maximum number of pipeline cycles.

--free-r-flag N default: 0
Flag that identifies the free reflections.

Show an automatically generated help message.

Don't delete intermediate files.

--known-structure SELECTION [SELECTION ...]
Known structure selections from the input coordinates. Buccaneer will avoid building into these selections and they will be copied into the output coordinates. Multiple selections can be specified. The format is /[chain]/[residue]/[atom]:[radius]. E.g. /A/*/*/:2.0 will avoid building within 2Å of the A chain and /*/*/ZN  /:3.0 will avoid building within 3Å of zinc atoms.

--mr-mode CHOICE default: 2
Determine how the molecular replacement model is used:
1 - Phasing
2 - Phasing, placing/naming chains
3 - Phasing, placing/naming chains, copy every residue
4 - Phasing, placing/naming chains, copy every filtered residue
5 - Phasing, placing/naming chains, copy every 3rd residue
6 - Phasing, placing/naming chains, copy every 3rd filtered residue

--mr-model FILE
Input placed molecular replacement model. If input phases are not specified this will be refined.

Run the maximum number of cycles even if the model is not improving.

Build selenomethionine instead of methionine.

Turn on twinned refinement. Only do this if you are sure your data are twinned.

Pass input phases to REFMAC for MLHL refinement.

Developer Arguments

--buccaneer FILE
Path to an alternative buccaneer binary.