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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) – PowerPoint PPT presentation

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Title: Elven Automation


1
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)
2
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)
3
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

4
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
6
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
7
Simulated diffraction image(2008)
simulated
real
8
Simulated Diffraction Images
simulated
real
9
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
10
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
11
mosaic spread 0 º
12
mosaic spread 0.1º
13
mosaic spread 0.2º
14
mosaic spread 0.4º
15
mosaic spread 0.6º
16
mosaic spread 0.8º
17
mosaic spread 1.0º
18
mosaic spread 1.5º
19
mosaic spread 2.0º
20
mosaic spread 2.5º
21
mosaic spread 3.2º
22
mosaic spread 6.4º
23
mosaic spread 12.8º
24
Shutter Jitter
Bijvoet ratio 3.8
CC to correct model
rms timing error ( exposure)
25
Howells et al. (2005) J. Electron. Spectrosc.
Relat. Phenom. (accepted)preprinthttp//arxiv.o
rg/abs/physics/0502059
103
100
maximum tolerable dose (MGy)
10
1
1 2 3 5 7 10 20
40 70 100
resolution (Å)
26
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)
27
Plate goniometers
28
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29
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