Simulated diffraction image simulated real Simulated 5

Simulated diffraction image simulated real

Simulated 5. 4% 18. 9 1. 7 4. 0 0. 020 36. 8 3. 871 0. 178 0. 545 0. 6270 0. 170 0. 205 statistic Rmerge I/sd (1. 4 Ǻ) SDCORR PADFPH mlphare f” FOMDM CC(1 H 87) Rcryst Rfree Real 6. 2% 16. 2 1. 6 1. 0 2. 2 0. 065 31. 46 3. 476 0. 192 0. 664 0. 6090 0. 184 0. 231

Program flow overview ano_sfall. com mapman hkl 2 XYphi. awk mlfsom. com

Point Spread Function d= g (r 2 + g 2 1/2 ) 2 2 -3/2 I ~ Ω = g(r +g ) Ω= g/d 3 r

Point Spread Function 107 re-sampled sum scaled and shifted pixel intensity (ADU) 106 105 104 103 100 10 1 0. 01 2 2 -3/2 I ~ g(r +g ) g = 30 μm 0. 1 distance from “point” (mm) 1 2

Darwin’s Formula 3 I(hkl) = Ibeam re 2 Vxtal λ L P A | F(hkl) |2 Vcell ωVcell I(hkl) - photons/spot (fully-recorded) ω - rotation speed (radians/s) Ibeam - incident (photons/s/m 2 ) L - Lorentz factor (speed/speed) re - classical electron radius (2. 818 x 10 -15 m) P - polarization factor Vxtal - volume of crystal (in m 3) Vcell - volume of unit cell (in m 3) λ - x-ray wavelength (in meters!) (1+cos 2(2θ) -Pfac∙cos(2Φ)sin 2(2θ))/2 A - absorption factor exp(-μxtal∙lpath) F(hkl) - structure amplitude (electrons) C. G. Darwin (1914)

Background scattering R. W. James (1947) Ibg = Ibeam t re 2 NA ρV P A | f(s) |2 Mr Ibg - scattered photons/steradian V - volume of material (in m 3) Ibeam - incident (photons/s/m 2 ) P - polarization factor t - exposure time (s) re - classical electron radius (2. 818 x 10 -15 m) NA - Avogadro number (6. 02 x 1023) ρ - molecular weight (g/mol) A - absorption factor exp(-μxtal∙lpath) - density of material (g/m 3) Mr (1+cos 2(2θ) -Pfac∙cos(2Φ)sin 2(2θ))/2 f(s) - molecular structure amplitude (electrons) s - scattering length (sin(θ)/λ)

Background scattering Photons/s/pixel Se edge with detector at 100 mm 7. 5 3. 8 2. 5 1. 9 Resolution (Ǻ) 1. 5 1. 2 1. 1

Diffuse scattering R. W. James (1947) Ids = Ibeam t re 2 Vxtal VASU PA Σ |fa(s)|2 (1 -exp(-2 Ba∙s 2)) a Ids - scattered photons/steradian P - polarization factor Ibeam - incident (photons/s/m 2 ) A - absorption factor t - exposure time (s) a - particular atom in the ASU re - classical electron radius (2. 818 x 10 -15 m) fa(s) - atomic structure amplitude (electrons) Vxtal - volume of crystal (in m 3) s - scattering length (sin(θ)/λ) VASU - asymmetric unit (in m 3) Ba - atomic B factor

Compton scattering R. W. James (1947) Icompton = Ibeam t re 2 Vxtal PA VASU 1+κ (1 -cos(θ))2 Σ Za- |fa(s)| a Icompton - scattered photons/steradian A - absorption factor Ibeam - incident (photons/s/m 2 ) a - particular atom in the ASU t - exposure time (s) θ - Bragg angle re - classical electron radius (2. 818 x 10 -15 m) κ - photon energy (ke. V) / 511 ke. V Za - atomic number fa(s) - atomic structure amplitude (electrons) s - scattering length (sin(θ)/λ) Vxtal - volume of crystal (in m 3) VASU - asymmetric unit (in m 3) P - polarization factor

CC to correct model Exposure time exposure time (s)

CC to correct model Crystal Size crystal size (um)

CC to correct model Shutter Jitter rms timing error (% exposure)

CC to correct model Site Decay Gd site half-dose (MGy)

CC to correct model Detective Quantum Efficiency fraction of photons “detected”

CC to correct model read-out noise Mar Q 315 r 325 HE Q 315 Pilatus read-out nosie (“extra” photons)