MM002plus/007HF comparison #33120: middle resolution range case: MM002plus: 0.75, 5min!, 3.3Å 007HF: 0.75deg, 5sec!!, 3.2Å

MM002plus Resolving power on large unit cell 35658 0.75deg, 150mm indexable in R3 5min exp. 2.25Å

Low resolution case: #32789 exposure, quality 5.5Å with MM002 and 20min, quality 5 MM002plus: 5min, 0.75deg, 3.3Å 20min,0.75deg, 2.97Å

Data collection with 007HF: #32789: 5.5Å with the old MM002 60sec exposure per 0.5o oscillation, 61 images short data set with: Summary of data collection statistics ------------------------------------------------------------- Spacegroup R3 Unit cell dimensions 180.79 180.79 182.94 90.00 90.00 120.00 Mosaicity 0.36 Resolution range 23.19 - 3.50 (3.62 - 3.50) Total number of reflections 24059 Number of unique reflections 18023 Average redundancy 1.33 (1.27) % completeness 64.3 (67.2) Rmerge 0.183 (0.348) Reduced ChiSquared 0.97 (1.17) Output <I/sigI> 2.8 (1.6) 5min exposure, 3.3Å spots 20min exposure, 2.97Å spots

Summary of resolution limits on data with MM002plus and 007HF source: XtalID MM002+ MM002+ 007HF 007HF oldMM002 1_5data 5min 20min 5sec 60sec (20min!) 33120* 3.09 Å 2.75 Å 3.3 Å 2.83 Å 4.4 Å 31470*†/‡ 1.49 Å - - - 2.3 Å 32513* 4.18 Å 3.58 Å 4.6 Å 3.47 Å 5.0 Å 32789‡ 3.3 Å 3.00 Å 5.5 Å 2.8 Å 5.5 Å 33176‡ 2.25 Å 2.02 Å 3.25 Å 2.98 Å 4.1 Å 35658* 2.1 Å - - - - 1.7 Å 10min 35660* 3.5 Å 3.25 Å - - - 1.8 Å 26760‡/† 2.6 Å - 3.09 Å 2.57 Å - 1.9 Å (only007HFtests): S26291* - - 1.91 Å 1.5 Å - 1.8 Å S26759* - - 3.26 Å 2.91 Å - 1.9 Å * ice on sample, possible damage and less reliable resolution interpretation because of ice rings and spots! † data collection on MM002plus ‡ data collection on 007HF source †/‡ data collection first on MM002plus, then on 007HF ‡/† data collection first on 007HF then on MM002plus

26760* data 007HF/MM002plus 007HF: 5min, 156 images CCD Saturn 944 detector First data set: MM002plus:5min, 200 images IP RAXIS IV detector Second data set: Spacegroup I23 Unit cell dimensions 104.38 104.38 104.38 90.00 90.00 90.00 Mosaicity 0.44 Resolution range 36.90 - 2.50 (2.59 - 2.50) Total number of reflections 79683 Number of unique reflections 6700 Average redundancy 11.89 (12.06) % completeness 100.0 (100.0) Rmerge 0.111 (0.498) Reduced ChiSquared 0.97 (1.35) Output <I/sigI> 12.2 (3.6) Average Counts 375 (46) Spacegroup I23 Unit cell dimensions 104.25 104.25 104.25 90.00 90.00 90.00 Mosaicity 0.60 Resolution range 24.57 - 2.30 (2.38 - 2.30) Total number of reflections 75827 Number of unique reflections 8545 Average redundancy 8.87 (8.80) % completeness 100.0 (100.0) Rmerge 0.089 (0.359) Reduced ChiSquared 0.96 (1.14) Output <I/sigI> 12.6 (4.4) Average Counts 8840 (1249) *Crystal was manually transferred after data collection on HF source, to MM002plus unit.

31470* data MM02plus/007HF MM002plus:5min, 160 images IP RAXIS IV detector Second data set: 007HF: 5sec, 360 images CCD Saturn 944 detector Second data set: Spacegroup P212121 Unit cell dimensions 36.31 47.91 57.94 90.00 90.00 90.00 Mosaicity 0.58 Resolution range 20.47 - 1.40 (1.45 - 1.40) Total number of reflections 51612 Number of unique reflections 18251 Average redundancy 2.83 (1.37) % completeness 89.0 (42.3) Rmerge 0.052 (0.321) Reduced ChiSquared 0.97 (1.16) Output <I/sigI> 11.3 (1.7) Average Counts 3972 (82) Spacegroup P222 Unit cell dimensions 36.36 47.96 57.91 90.00 90.00 90.00 Mosaicity 0.86 Resolution range 20.02 - 1.40 (1.45 - 1.40) Total number of reflections 67114 Number of unique reflections 19726 Average redundancy 3.40 (1.91) % completeness 95.8 (79.4) Rmerge 0.064 (0.173) Reduced ChiSquared 0.94 (0.27) Output <I/sigI> 14.4 (1.9) Average Counts 92243 (3714) *Crystal was manually transferred after data collection on MM002plus source, to 007HF rotating anode source.

Cost of MM-002+ / MM-007 HF Price w/discount $138,000 $253,000 Service Contract (est) $19,500 $15,000 Filiments N/A $1350-$1700 $1030/3 need 4-5/yr Anode Rebuild N/A $4000-5000 (1/yr included in service contract price) 4 yr cost of ownership $196,500 $301,000 w/ service contract (Est)