International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

© International Union of Crystallography 2006
International Tables for Crystallography (2006). Vol. F. ch. 20.2, p. 493   | 1 | 2 |

Table 20.2.8.1 

C. B. Posta* and V. M. Dadarlata

aDepartment of Medicinal Chemistry and Molecular Pharmacology, Purdue University, West Lafayette, Indiana 47907-1333, USA
Correspondence e-mail:  cbp@cc.purdue.edu

Table 20.2.8.1 | top | pdf |
R.m.s. coordinate differences between crystallographic structures and average MD structures

The upper half of the matrix contains values for main-chain atoms, while the lower half contains values for side-chain heavy atoms.

  X-ray structure Energy-minimized X-ray structure Average MD structure
1.1 Å 1.7 Å 2.7 Å 1.1 Å 1.7 Å 2.7 Å 1.1 Å 1.7 Å 2.7 Å
X-ray structure 1.1 Å   0.54 0.51 0.4 0.61 0.7 0.97 1.09 1.13
1.7 Å 1.5   0.41 0.6 0.42 0.57 1.11 1.14 1.11
2.7 Å 1.62 1.43   0.59 0.57 0.48 1.12 1.12 1.11
Energy-minimized X-ray structure 1.1 Å 0.57 2.81 2.06   0.59 0.63 1.01 1.15 1.13
1.7 Å 1.5 0.79 1.68 1.47   0.58 1.12 1.13 1.13
2.7 Å 1.72 1.65 0.99 1.78 1.77   1.28 1.11 1.11
Average MD structure 1.1 Å 1.89 2.18 2.45 1.94 2.87 2.66   1.06 1.08
1.7 Å 2.53 2.28 2.49 2.52 2.33 2.52 2.22   0.87
2.7 Å 2.15 2.05 1.9 2.17 2.13 1.85 2.17 2.15