RADDOSE Log

RADDOSE - version 2 

Questions/comments:
elspeth.garman@bioch.ox.ac.uk

For this program cite:
...............................................
Absorbed dose calculations for macromolecular 
crystals: improvements to RADDOSE
Paithankar, K.S., Owen, R.L and Garman, E.F
J. Syn. Rad. (2009), 16, 152-162

X-ray absorption by macromolecular crystals:
the effects of wavelength and crystal composition
on absorbed dose
Murray, J.W., Garman, E.F., and Ravelli, R.B.G
J. Appl. Cryst. (2004) 37, 513-522
...............................................

  
Element % contribution to TOTAL absorbed energy
C      5.9
N      3.3
O     17.7
NA     0.9
S      4.5
CL     5.5
FE     4.3
SE    58.1

Energy (keV)    13.27
Beam non-uniformity intensity correction    1.000
Protein Monomer Concentration (mM)        30.6
Unit Cell Volume (A^3)   216941.4
Crystal Density (g/cm^3)          1.28
Solvent Content (%)               36.2
No. Water Molecules /cell         2503
 
Total absorbed dose (Gy)           0.654E+05
Absorbed dose per image (Gy)       0.654E+05
Diffracted intensity per absorbed dose (arbitrary units)     1.27
Attenuation Coefficient (mm^-1)    0.683
 
Cross-section due to Photoelectric effect (mm^-1)                   0.639
                     Inelastic X-ray (Compton) scattering (mm^-1)   0.021
                     Elastic X-ray (Rayleigh) scattering (mm^-1)     0.023
Absorption Coefficient (mm^-1)    0.64
 
Fraction of beam absorbed by the crystal  8.6%
Fraction of beam seen by the crystal     100%
Fraction of crystal seen by the beam      84%
Absorbed photons per unit cell per dataset      0.01
Absorbed photons per unit cell for experimental dose limit     5.53
System temperature time constant (sec)     0.04
* Temperature rise in the crystal (K)     4.78
  
Number of atoms by type in the unit cell:
  Z  NAME  PROTEIN   SOLVENT  TOTAL
  1   H     8192      5006     13198
  6   C     5120         0      5120
  7   N     1382         0      1382
  8   O     1536      2503      4039
 11   NA       0        47        47
 16   S       52         0        52
 17   CL       0        47        47
 26   FE       8         0         8
 34   SE      48         0        48
 
DOSE LIMITS:
   Time in sec to reach Henderson limit (20 MGy) calculated from electron diffraction      305
** Time in sec to reach experimental dose limit (30 MGy)      458

Related publications:
* Heating model for temperature rise calculation
Kuzay, T.M., Kazmierczak, M. & Hsieh, B.J. (2001) Acta Cryst D57, 69-81
** Experimental dose limit
Owen, R.L., Rudiņo-Piņera, E & Garman, E.F. (2006) PNAS 103, 4912-4917