BthA-I and BthA-I–bromophenacyl bromide and BthA-I–-toco-
pherol complexes (Magro et al., 2004, 2005; Takeda et al., 2004).
In conclusion, a complete X-ray diffraction data set has been
collected from a low catalytic activity Asp49-PLA
2
for the first time
(to 2.13 A
˚
) and a molecular-replacement structure solution has been
obtained. The quaternary structure of BthTX-II resembles those of
the myotoxin PrTX-III (which does not bind Ca
2+
ions) and all non-
catalytic and myotoxic dimeric Lys49-PLA
2
s (Rigden et al., 2003;
Soares et al., 2004). In contrast, the oligomeric structure of BthTX-II
is different from that of the high catalytic activity and non-myotoxic
BthA-I (Magro et al., 2004). Thus, comparison between these struc-
tures should add insight into the catalytic and myotoxic activities of
bothropic PLA
2
s.
The authors gratefully acknowledge financial support from
Fundac¸a
˜
o de Amparo a
`
Pesquisa do Estado de Sa
˜
o Paulo (FAPESP),
Conselho Nacional de Desenvolvimento Cientı
´
fico e Tecnolo
´
gico
(CNPq), Fundac¸a
˜
o para o Desenvolvimento da UNESP (FUNDU-
NESP) and Laborato
´
rio Nacional de Luz Sı
´
ncrontron (LNLS,
Campinas-SP).
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BthTX-II 767
Table 1
X-ray diffraction data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
Unit-cell parameters (A
˚
,
) a = 58.9, b = 98.5,
c = 46.7, = 125.9
Space group C2
Resolution (A
˚
) 40–2.13 (2.21–2.13)
Unique reflections 11560 (1127)
R
merge
† (%) 9.1 (26.4)
Completeness (%) 96.1 (94.2)
Radiation source Synchrotron (LNLS-MX1)
Data-collection temperature (K) 100
(I) cutoff for data processing‡ À3
Average I/(I) 10.6 (3.7)
Redundancy 3.0 (2.9)
Matthews coeffici ent V
M
(A
˚
3
Da
À1
)2.0
Molecules in the ASU 2
Solvent content (%) 37.4
† R
merge
=
P
hkl
½
P
i
ðjI
hkl;i
ÀhI
hkl
ijÞ=
P
hkl;i
hI
hkl
i, where I
hkl,i
is the intensity of an
individual measurement of the reflection with Miller indices hkl and hI
hkl
i is the mean
intensity of that reflection. Calculated for I > À3(I). ‡ Data processing used the HKL
suite (Otwinowski & Minor, 1997).