Table 1. Data-collection, refinement and phasing statistics.
Values in parentheses are for the outer shell.
| CMY-10 | TON_0340 | Lysozyme | |||
|---|---|---|---|---|---|
| Protein | Peak | Inflection | Remote | SAD | SAD |
| Data collection | |||||
| Space group | P21 | P21 | P21 | P43212 | P43212 |
| Wavelength (Å) | 1.2825 | 1.2828 | 1.1700 | 1.2822 | 1.2829 |
| Unit-cell parameters (Å, °) | a = 49.59, b = 50.15, c = 62.53, β = 103.66 | a = b = 107.44, c = 355.03 | a = b = 79.10, c = 36.82 | ||
| Resolution (Å) | 50–2.10 (2.18–2.10) | 50–2.10 (2.18–2.10) | 50–2.10 (2.18–2.10) | 50–2.30 (2.34–2.30) | 50–1.80 (1.85–1.80) |
| Completeness (%) | 97.4 (90.9) | 99.8 (99.2) | 99.7 (99.1) | 99.6 (99.2) | 99.9 (100) |
| R merge † (%) | 9.5 (29.5) | 11.6 (60.7) | 10.9 (55.3) | 12.3 (48.7) | 7.2 (21.8) |
| 〈I/σ(I)〉 | 21.9 (3.8) | 14.5 (1.8) | 14.0 (1.8) | 21.3 (3.5) | 73.7 (16.4) |
| Multiplicity | 4.7 (3.2) | 3.4 (3.0) | 3.4 (3.2) | 12.7 (8.2) | 13.4 (12.9) |
| 〈d″/sig〉 of each shell‡ | 4.53, 4.28, 3.55, 2.78, 2.63, 2.06, 1.84, 1.62, 1.41, 1.27, 1.24 | 2.45, 1.88, 1.60, 1.48, 1.38, 1.11, 1.01, 0.97, 0.95, 0.92, 0.99 | 3.04, 2.33, 1.98, 1.65, 1.42, 1.15, 1.01, 0.93, 0.88, 0.90, 0.97 | 9.60, 5.71, 4.02, 3.06, 2.21, 1.77, 1.40, 1.17, 0.97, 0.85, 0.74 | 7.54, 7.98, 6.31, 3.85, 3.41, 3.55, 3.24, 2.80, 2.45, 1.90, 1.37 |
| Phasing statistics | |||||
| No. of Zn sites finally modelled | 12 | 53 | 3 | ||
| Site occupancies§ | 0.99, 0.86, 0.81, 0.79, 0.64, 0.62, 0.59, 0.53, 0.45, 0.44, 0.40, 0.33 | 0.35–1.00 | 0.66, 0.49, 0.48 | ||
| FOM§ | |||||
| Before DM | 0.45 | 0.33 | 0.42 | ||
| After DM | 0.62 | 0.55 | 0.62 | ||
| Model–map CC§ | 0.81 | 0.84 | 0.89 | ||
| Refinement statistics | |||||
| Resolution range (Å) | 50–2.10 | 50–2.30 | 50–1.80 | ||
| No. of reflections | 37619 | 87763 | 20533 | ||
| No. of atoms | |||||
| Protein | 2652 | 12042 | 995 | ||
| Chloride ions | 8 | ||||
| Ethylene glycol | 1 | ||||
| Zinc ions | 12 | 53 | 3 | ||
| Acetates | 24 | ||||
| Waters | 220 | 1443 | 112 | ||
| R work/R free ¶ (%) | 19.5/22.8 | 22.3/28.1 | 18.3/20.8 | ||
| R.m.s. deviations†† | |||||
| Bond lengths (Å) | 0.005 | 0.012 | 0.005 | ||
| Bond angles (°) | 1.3 | 1.5 | 1.3 | ||
†
R
merge = 
, where I
i(hkl) is the intensity of observed reflection hkl and 〈I(hkl)〉 is the mean intensity of symmetry-equivalent reflections.
‡
Data from SHELXC (Sheldrick, 2010 ▶).
§
Data from phasing program.
¶
R
work = 
. R
free was calculated using 5% of the reflections.
††
R.m.s. deviations in bond length and angles are the deviations from ideal values.