Title: Elven Automation
1Elven 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)
2Elven 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)
3Turning 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
4Turning 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
5Turning 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
6Turning 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
7Simulated diffraction image(2008)
simulated
real
8Simulated Diffraction Images
simulated
real
9Simulated 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
10Data 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
24Shutter Jitter
Bijvoet ratio 3.8
CC to correct model
rms timing error ( exposure)
25Howells 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)
26Crystal 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)
27Plate goniometers
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