Table 26.1.3.2

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. 761 | 1 | 2 |

Table 26.1.3.2

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 26.1.3.2 | top | pdf |
Heavy-atom parameters for the 2 Å structure

O is the occupancy of the heavy-atom site (electrons); B is the isotropic temperature-factor constant; E is the root-mean-square difference between observed and calculated heavy-atom differences for centric reflections (electrons); N is the number of centric reflections in the range $[0.01 \lt \sin^{2} \theta \lt 0.15]$ used in the refinement and R is the reliability index for observed and calculated heavy-atom changes of centric reflections.

Derivative	Site	x	y	z	O	B (Å²)	E	N	R
MHTS	I	0.2068	0.6138	0.0507	39.2	17.8	58	1247	0.60
	II	0.2415	0.6393	0.9326	8.8	14.9
UF	I	0.1783	0.5849	0.7204	55.5	21.0	74	1277	0.52
	II	0.0974	0.8976	0.4650	29.3	24.3
UN	I	0.0961	0.8938	0.2664	47.1	19.2	80	1140	0.57
	II	0.1898	0.5901	0.7168	42.1	124.8
	III	0.0446	0.7266	0.5150	9.0	190.2
	IV	0.0869	0.8976	0.4866	11.4	68.4
	V	0.2024	0.6388	0.6781	28.6	42.8