International Tables for Crystallography (2012). Vol. F, ch. 18.4, pp. 485-498   | 1 | 2 |
https://doi.org/10.1107/97809553602060000858

Chapter 18.4. Refinement at atomic resolution

Chapter index

Alternative conformations 18.4.5.3
Anisotropic atomic model 18.4.1.2, 18.4.5.2
Anisotropic scaling 18.4.2.2
Atomic displacement parameters (temperature factors) 18.4.1.1
anisotropic 18.4.1.1
anisotropic, at atomic resolution 18.4.5.2
constraints 18.4.4.2
restraints 18.4.4.2
Atomicity 18.4.1.2
Atomic resolution 18.4.1
anisotropic atomic displacement parameters 18.4.5.2
automatic location of water sites 18.4.5.5
data quality 18.4.2.1
definition of 18.4.1.3
deformation density 18.4.5.8
hydrogen atoms 18.4.5.1
ligands 18.4.5.7
low-resolution data 18.4.2.1, 18.4.2.1
metal ions 18.4.5.7
modelling alternative conformations 18.4.5.3
ordered solvent 18.4.5.4
Automatic location of water sites 18.4.5.5
Block-matrix approximation 18.4.3.2
Bulk solvent, modelling of 18.4.5.6
Conjugate-gradient method 18.4.3.2
Constraints
atomic displacement parameter 18.4.4.2
coordinate 18.4.4.2
Crambin
deformation density 18.4.5.8
Cross validation 18.4.4.4
Deformation density 18.4.5.8
in crambin 18.4.5.8
Diagonal-approximation method 18.4.3.2
Disorder
dynamic 18.4.1.1
static 18.4.1.1
Dynamic disorder 18.4.1.1
Fast Fourier transform (FFT) 18.4.3.3
FFT (fast Fourier transform) 18.4.3.3
Hydrogen atoms
at atomic resolution 18.4.5.1
Information content of crystallographic data 18.4.1.3, 18.4.2.1
Information measure 18.4.1.3, 18.4.1.3, 18.4.1.3
quadratic 18.4.1.3
Intensity-based likelihood refinement 18.4.4.1, 18.4.4.1
Least-squares methods 18.4.3.1, 18.4.3.2
Ligands at atomic resolution 18.4.5.7
Low-resolution data
in atomic resolution refinement 18.4.2.1, 18.4.2.1
Maximum likelihood 18.4.3.4
Metal ions at atomic resolution 18.4.5.7
Partial occupancy 18.4.1.1, 18.4.4.3
water-molecule sites 18.4.5.5
Quadratic information measure 18.4.1.3
Refinement
atomic resolution 18.4.1
block-matrix approximation 18.4.3.2
conjugate-gradient method 18.4.3.2
diagonal-approximation method 18.4.3.2
intensity-based likelihood 18.4.4.1, 18.4.4.1
least-squares 18.4.3.1, 18.4.3.2
maximum-likelihood 18.4.3.4
partial occupancy 18.4.4.3
REFMAC 18.4.3.3
RESTRAIN 18.4.2.2
Restraints
atomic displacement parameter 18.4.4.2
coordinate 18.4.4.2
effect on error estimates 18.4.3.1
Scaling
anisotropic 18.4.2.2
SHELXL 18.4.1.2
Solvent
bulk, modelling of 18.4.5.6
ordered, at atomic resolution 18.4.5.4
Static disorder 18.4.1.1
Temperature factors (atomic displacement parameters) 18.4.1.1
anisotropic 18.4.1.1
anisotropic, at atomic resolution 18.4.5.2
constraints 18.4.4.2
restraints 18.4.4.2
Translation, libration and screw tensor 18.4.1.1, 18.4.2.2, 18.4.2.2, 18.4.5.2
Water molecules
automatic location of 18.4.5.5
partially occupied sites 18.4.5.5