Table 26.1.2.1

Blake, C. C. F.; Fenn, R. H.; Johnson, L. N.; Koenig, D. F.; Mair, G. A.; North, A. C. T.; Oldham, J. W. H.; Phillips, D. C.; Poljak, R. J.; Sarma, V. R.; Vernon, C. A.

doi:10.1107/97809553602060000725

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

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International Tables for Crystallography (2006). Vol. F. ch. 26.1, p. 752 | 1 | 2 |

Table 26.1.2.1

C. C. F. Blake,^a ^‡ R. H. Fenn,^a ^§ L. N. Johnson,^a ^*^¶ D. F. Koenig,^a ^‡‡ G. A. Mair,^a ^‡‡ A. C. T. North,^a ^§§ J. W. H. Oldham,^a ^¶¶ D. C. Phillips,^a ^¶¶ R. J. Poljak,^a ^‡‡‡ V. R. Sarma^a ^§§§ and C. A. Vernon^b ^¶¶

^a Davy Faraday Research Laboratory, The Royal Institution, London W1X 4BS, England, and ^bDepartment of Chemistry, University College London, Gower Street, London WC1E 6BT, England
Correspondence e-mail: louise@biop.ox.ac.uk

Table 26.1.2.1 | top | pdf |
Heavy-atom parameters used in the final phase calculation for the lysozyme structure

E is the average difference between observed and calculated heavy-atom changes of centric reflections (electrons); R is the reliability index for observed and calculated heavy-atom changes of centric reflections and R′ is the Kraut (Kraut et al., 1962) agreement index for all reflections.

	PdCl₄	MHTS	Mercuri-iodide
	PdCl₄	MHTS	Crystal 1^†		Crystal 2^‡
x	0.147	0.218	0.131	0.178	0.125	0.178
y	0.841	0.620	0.869	0.822	0.875	0.822
z	0.963	0.054	0.250	0.250	0.250	0.250
Occupancy (e)	72	47	74	74	72	72
B (Å²)	52	−18	38	38	111	111
E (e)	57	66	66		55
R (%)	35	49	42		39
R′ (%)	10.7	11.6	11.6		12.2

^†Centric 0, 1, 2kl reflections only.
^‡hk0 reflections only.