Elven Automation

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Elven Automation
Elves examine images and set-up data processing
Elves run
mosflm scala solve mlphare dm arp/warp
Holton and Alber PNAS USA 101 1537-42 (2004)
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Elven Automation
Elves examine images and set-up data processing
Elves run
mosflm scala solve mlphare dm arp/warp
Holton and Alber PNAS USA 101 1537-42 (2004)
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Turning Data into Models

• 35 operating US beamlines
• 1011 ph/µm2 exposure limit
• 2x109 ph/µm2/s
• 100,000 datasets/year
• 1324 str in 2003
• 2 efficient

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Turning Data into Models

• 35 operating US beamlines
• 1011 ph/µm2 exposure limit
• 2x109 ph/µm2/s
• 100,000 datasets/year
• 1324 str in 2003
• 2 efficient

5
Turning data into models
8.3.1 in 2003
Number Description Percent
446028 Images (7 TB) 33
2346 Data sets 47
449 MAD/SAD (12) 19
104 Published 4.4
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Turning Data into Models
8.3.1 in 2003
Number Description Percent
446028 Images (7 TB) 33
2346 Data sets 47
449 MAD/SAD (12) 19
104 Published 4.4
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Simulated diffraction image(2008)
simulated
real
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Simulated Diffraction Images
simulated
real
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Simulated statistic Real
5.4 Rmerge 6.2
18.9 I/sd 16.2
1.9 I/sd (1.4 ?) 1.6
1.7 4.0 0.020 SDCORR 1.0 2.2 0.065
36.8 PADFPH 31.46
3.871 mlphare f 3.476
0.178 FOM 0.192
0.545 FOMDM 0.664
0.6270 CC(1H87) 0.6090
0.170 Rcryst 0.184
0.205 Rfree 0.231
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Data processing statistics
Simulated statistic Real
5.4 Rmerge 6.2
18.9 I/sd 16.2
1.9 I/sd (1.4 ?) 1.6
1.7 4.0 0.020 SDCORR 1.0 2.2 0.065
36.8 PADFPH 31.46
3.871 mlphare f 3.476
0.178 FOM 0.192
0.545 FOMDM 0.664
0.6270 CC(1H87) 0.6090
0.170 Rcryst 0.184
0.205 Rfree 0.231
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mosaic spread 0 º
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mosaic spread 0.1º
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mosaic spread 0.2º
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mosaic spread 0.4º
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mosaic spread 0.6º
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mosaic spread 0.8º
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mosaic spread 1.0º
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mosaic spread 1.5º
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mosaic spread 2.0º
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mosaic spread 2.5º
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mosaic spread 3.2º
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mosaic spread 6.4º
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mosaic spread 12.8º
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Shutter Jitter
Bijvoet ratio 3.8
CC to correct model
rms timing error ( exposure)
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Howells et al. (2005) J. Electron. Spectrosc.
Relat. Phenom. (accepted)preprinthttp//arxiv.o
rg/abs/physics/0502059
103
100
maximum tolerable dose (MGy)
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1
1 2 3 5 7 10 20
40 70 100
resolution (Å)
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Crystal Size
Glaeser et.al. (2000)
Silz et.al. (2003)
1 µm amyloids Nelson et al. 2005
Sawaya et al. 2007
CC to correct model
12 µm xylanase
Moukhametzianov et al. 2008
5 µm cypovirus polyhedra Coulibaly
et. al. 2007
predicted Glaeser et.al. (2000)
5 µm (13x) bovine rhodopsin Standfuss et
al. 2007
crystal size (um)
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Plate goniometers
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