|
SEQ
|
Description
|
|
Packet 1
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|
| +1 |
a cell dimension in Angstroms |
| +2 |
b cell dimension in Angstroms |
| +3 |
c cell dimension in Angstroms |
| +4 |
cosα |
| +5 |
cosβ |
| +6 |
cosγ |
| +7 |
α in cycles (2π =
1.0000) |
| +8 |
β in cycles (2π =
1.0000) |
| +9 |
γ in cycles (2π =
1.0000) |
|
Packet 2
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|
| +1...+9 |
Estimated standard deviations of the
quantities of packet 1 |
|
Packet 3
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|
| +1...+9 |
Reciprocal cell constants, in same order as
packet 1 |
|
Packet 4
|
|
| |
Transformation matrix from fractional
coordinates toorthogonal Angstrom coordinates as
given by Rollett (Oxford Computing School,1965),
p23. Crystal axes x, y, z; orthogonal axes X, Y, Z
are defined with Zalong c, with Y in the b-c
plane. |
| +1 |
t11 = a sinβ sinγ* |
| +2 |
t21 = -a sinβ cosγ* |
| +3 |
t31 = a cosβ |
| +4 |
t12 = 0 |
| +5 |
t22 = b sinα |
| +6 |
t32 = b cosα |
| +7 |
t13 = 0 t11 t12 t13 x X |
| +8 |
t23 = 0 t21 t22 t23 y = Y |
| +9 |
t33 = c t31 t32 t33 z Z |
|
Packet 5
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|
| +1...+9 |
Transformation matrix from Miller indices to
orthogonal pseudoMiller indices |
|
Packet 6
|
Miscellaneous information. |
| +1 |
cell volume |
| +2 |
e.s.d. of cell volume |
| +3 |
last MIR cycle number, initialized to
zero |
| +4 |
last least squares cycle number, initialized
to zero |
| +5 |
goodness of fit parameter (chi squared),
initialized to 100 |
|
Packet 7
|
Metric tensor |
| +1 |
a
 |
| +2 |
a b cosγ |
| +3 |
a c cosβ |
| +4 |
a b cosγ |
| +5 |
b
 |
| +6 |
b c cosα |
| +7 |
a c cosβ |
| +8 |
b c cosα |
| +9 |
c
 |
|
Packet 8
|
Inverse metric tensor. |
| +1...+9 |
In above order for reciprocal cell
parameters |
|
Packet 9-10
|
|
| |
Protein data base othogonal to fractional
'scale'transformation as |
| |
s11 s12 s13 u1 |
| |
s21 s22 s23 u2 |
| |
s31 s32 s33 u3, with the last 6 words as
0.0. |
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Packet 11-12
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|
| |
Protein data base transformation from
fractionalcoordinates to orthogonal (see packets
9-10). |
| |
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