SHELXL: high-resolution refinement.

By G. Sheldrick, Thomas R. Schneider. 1997

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Citations in the corpus

Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, background): “The position of H (or D) atoms can be refined with a ‘riding model’ (Busing & Levy, 1964; Sheldrick & Schneider, 1997) or individually.”
Towards automated crystallographic structure refinement with phenix.refine (2012, background): “In case of anisotropic ADPs these are simple similarity restraints (Schneider, 1996; Sheldrick & Schneider, 1997).”
Real-space refinement in PHENIX for cryo-EM and crystallography (2018, methodology): “Examples are rigid-body refinement or use of a riding model (Sheldrick & Schneider, 1997) to parameterize the positions of hydrogen atoms.”
X-ray absorption by macromolecular crystals: the effects of wavelength and crystal composition on absorbed dose (2004, background): “SHELXL (Sheldrick & Schneider, 1997) also calculates abs but does not take into account the solvent content and non-ordered part of the unit cell.”
Metals in protein structures: a review of their principal features (2010, methodology): “(In some cases, refinement restraints (such as SIMU in SHELXL, (15)) may have been used to enforce a similarity between metal and donor B values; it has not been practicable to check where this has been done, but it should have affected Figure 3(a) (c), (d) and (e) to the same extent.”
Solving the scalability issue in quantum-based refinement: Q|R#1. (2017, background): “While including H atoms is advantageous (Chen et al., 2010; Afonine & Adams, 2012) but not mission-critical in standard protein refinement at most resolutions (a riding model can be used to account for H atoms implicitly; Sheldrick & Schneider, 1997), it is critical in quantum refinement.”
A New Generation of Crystallographic Validation Tools for the Protein Data Bank (2011, unknown): “That optimization process has the beneﬁcial side effect of diagnosing incorrect 180 ﬂips of Asn, Gln, and His (NQH) side-chains, and of robustly correcting them from H-bond and all-atom contact evidence without affecting agreement to the diffraction data (Word et al., 1999b; Higman et al., 2004;…”
Use of TLS parameters to model anisotropic displacements in macromolecular refinement. (2001, background): “These restraints are primarily a means to stabilize the reﬁne-ment, but may also reﬂect the same correlations between displacements, for example the rigid-bond restraint (Rollett, 1970; Hirshfeld, 1974; Sheldrick & Schneider, 1997).”
Novel fold and capsid-binding properties of the λ-phage display platform protein gpD (2000, background): “The presence of such twinning was confirmed by an immediate decrease in both R and R free factors after the twinning was included in SHELXL refinemen”
Crystal structure of vancomycin. (1996, methodology): “Structure refinement The structure was refined against all F2 values using the program SHELXL-96 [28].”