Table 5. Application of SM-ipp to crystal structures containing strong scatterers (S) (strategy B1).
N = number of non-H atoms in the unit cell (PDB); c = number of centerings; N p , CC M , N iter, n.c., t ρ, t η and Q as in Table 3 ▸. [t ρ = 2.80 except for 1w3m (2.60), 3d1p (2.70), 1a6m (2.75), 41au (2.70) and 3fsa (2.70); 〈B Wilson〉 is 6.8 (1.1) Å2 with the extrema being 5.3 for 2fdn and 9.1 for 1eb6.]
| PDB code | N/c (S/c) | N p /c (n) | CC M | N iter for 5 trials | t η | Q |
|---|---|---|---|---|---|---|
| 2bf9 | 768 (2Zn) | 709 (1.1) | 0.81 | 10, 11, 12, 13, 15 | 3.5 | 2.2 |
| 8rxn | 1010 (2Fe) | 905 (1.1) | 0.83 | 14, 15, 17, 18, 22 | 3.5 | 1.4 |
| 1w3m | 1276 (24Ca) | 1275 (1.4) | 0.81 | 30, 33, 37, 42, 80 | 4.0 | 1.1 |
| 2ov0 | 2060 (2Cu) | 1990 (1.5) | 0.84 | 14, 15, 16, 16, 29 | 4.0 | 0.9 |
| 1c75 | 2660 (4Fe) | 2541 (1.4) | 0.82 | 12, 13, 14, 16,16 | 4.0 | 1.1 |
| 3d1p | 2702 (4Se) | 2642 (1.1) | 0.83 | 12, 12, 14, 15, 16 | 3.8 | 1.1 |
| 1pwl | 3030 (1Br) | 3123 (1.1) | 0.83 | 32, 54, 57, 62, 149 | 3.8 | 1.2 |
| 1a6m | 3154 (2Fe) | 3203 (1.1) | 0.83 | 28, 30, 31, 37, 48 | 4.0 | 0.8 |
| 41au | 3278 (6Se†) | 3440 (1.1) | 0.85 | 41, 69, 79; n.c. (2×) | 3.8 | 1.0 |
| 1eb6 | 3300 (2Zn) | 3406 (1.1) | 0.82 | 16, 18, 23, 24, 40 | 4.0 | 0.9 |
| 1b0y | 3348 (16Fe) | 3360 (1.3) | 0.76 | 38, 39, 41, 53, 79 | 3.5 | 1.5 |
| 1x8q | 3662 (2Fe) | 3510 (1.5) | 0.83 | 34, 36, 58, 64, 92 | 4.0 | 1.0 |
| 2fdn | 3944 (64Fe) | 3832 (1.3) | 0.81 | 21, 21, 22, 23, 26 | 3.8 | 1.0 |
| 3fsa | 4488 (4Cu) | 4580 (1.5) | 0.83 | 31, 39, 40, 44, 56 | 4.0 | 1.0 |
| 1c7k | 4532 (4Zn) | 4548 (1.3) | 0.84 | 80, 96, 128, 202, 399 | 4.0 | 0.9 |
| 3ks3 | 5626 (2Zn) | 5588 (1.2) | 0.83 | 9, 10, 10, 10, 10 | 3.9 | 1.1 |
| 1heu | 7618 (4Cd) | 7603 (1.1) | 0.82 | 35, 40, 42, 45, 176 | 3.9 | 1.1 |
†
Four Se atoms are partially disordered.