Table 1. The numeration and abbreviations used in the text for different combinations of external restraint and refinement protocols, involving external restraints to homologous structures (ERH), hydrogen bonds (ERB) and restraints based on library of fragments (ERF).

External restraint type	Homologous structure†	Hydrogen bonds	Fragment library
Standard refinement with external restraints	1. ERH	4. ERB	7. ERF	10. Single round of refinement using jelly-body restraints
Jelly-body and external restraints in the same run	2. ERH + jelly	5. ERB + jelly	8. ERF + jelly
Run of standard refinement with external restraints followed by a separate jelly-body run‡	3. ERH, then jelly	6. ERB, then jelly	9. ERF, then jelly

^†External restraints were generated using the single homologue that had the most similar conformation (lowest global r.m.s.d.) to the target structure.

^‡Two REFMAC5 runs in total; the output from the first run was used as the input for the second.