Crystal structure determination and refinement via SIR2014

MC Burla, R Caliandro, B Carrozzini… - Journal of Applied …, 2015 - scripts.iucr.org
SIR2014 is the latest program of the SIR suite for crystal structure solution of small, medium
and large structures. A variety of phasing algorithms have been implemented, both ab initio …

SIR2011: a new package for crystal structure determination and refinement

MC Burla, R Caliandro, M Camalli… - Journal of Applied …, 2012 - journals.iucr.org
SIR2011, the successor of SIR2004, is the latest program of the SIR suite. It can solve ab
initio crystal structures of small-and medium-size molecules, as well as protein structures …

[PDF][PDF] Macromolecular ab initio phasing enforcing secondary and tertiary structure

C Millán, M Sammito, I Usón - IUCrJ, 2015 - journals.iucr.org
Ab initio phasing of macromolecular structures, from the native intensities alone with no
experimental phase information or previous particular structural knowledge, has been the …

Crystallographic ab initio protein structure solution below atomic resolution

DD Rodríguez, C Grosse, S Himmel, C González… - Nature …, 2009 - nature.com
Ab initio macromolecular phasing has been so far limited to small proteins diffracting at
atomic resolution (beyond 1.2 Å) unless heavy atoms are present. We describe a general ab …

Protein crystallography and fragment-based drug design

R Caliandro, DB Belviso, BM Aresta… - Future medicinal …, 2013 - Taylor & Francis
Crystallography is a major tool for structure-driven drug design, as it allows knowledge of the
3D structure of protein targets and protein–ligand complexes. However, the route for crystal …

ARCIMBOLDO_LITE: single-workstation implementation and use

M Sammito, C Millán, D Frieske… - … Section D: Biological …, 2015 - journals.iucr.org
ARCIMBOLDO solves the phase problem at resolutions of around 2 Å or better through
massive combination of small fragments and density modification. For complex structures …

Trimethylsumanene: enantioselective synthesis, substituent effect on bowl structure, inversion energy, and electron conductivity

S Higashibayashi, R Tsuruoka… - Bulletin of the …, 2012 - academic.oup.com
C 3 symmetric chiral trimethylsumanene was enantioselectively synthesized through Pd-
catalyzed syn-selective cyclotrimerization of an enantiomerically pure iodonorbornenone …

[PDF][PDF] ARCIMBOLDO on coiled coils

I Caballero, M Sammito, C Millán… - … Section D: Structural …, 2018 - journals.iucr.org
ARCIMBOLDO solves the phase problem by combining the location of small model
fragments using Phaser with density modification and autotracing using SHELXE. Mainly …

Structure solution with ARCIMBOLDO using fragments derived from distant homology models

M Sammito, K Meindl, IM de Ilarduya, C Millán… - The FEBS …, 2014 - Wiley Online Library
Molecular replacement, one of the general methods used to solve the crystallographic
phase problem, relies on the availability of suitable models for placement in the unit cell of …

[PDF][PDF] Practical structure solution with ARCIMBOLDO

D Rodríguez, M Sammito, K Meindl… - … Section D: Biological …, 2012 - journals.iucr.org
Since its release in September 2009, the structure-solution program ARCIMBOLDO, based
on the combination of locating small model fragments such as polyalanine α-helices with …