Table 1. Data-collection and processing statistics for the crystals of LinB32 and LinB70.
Values in parentheses correspond to the highest-resolution shell.
| Protein | LinB32 (crystal form A) | LinB32 (crystal form B) | LinB32 (crystal form B)–1,2-dibromoethane | LinB70 | LinB70–1-bromobutane |
|---|---|---|---|---|---|
| Beamline | HZB BL 14.2, BESSY, Berlin | X13, DESY, Hamburg | HZB BL 14.3, BESSY, Berlin | HZB BL 14.2, BESSY, Berlin | HZB BL 14.2, BESSY, Berlin |
| Detector | Rayonics MX-225 | MAR CCD 165 mm | MAR CCD 165 mm | Rayonics MX-225 | Rayonics MX-225 |
| Wavelength (Å) | 0.91841 | 0.8123 | 0.8912 | 0.91841 | 0.91841 |
| Crystal–detector distance (mm) | 240 | 140 | 110 | 280 | 150 |
| No. of images | 120 | 249 | 200 | 90 | 135 |
| Oscillation per frame (°) | 1 | 0.45 | 1 | 1 | 1 |
| Resolution range (Å) | 50–2.10 (2.23–2.10) | 40.5–1.57 (1.63–1.57) | 50.0–1.65 (1.74–1.65) | 50.0–2.8 (2.9–2.8) | 50–1.90 (2.02–1.90) |
| Space group | P312 or P332 | P212121 | P212121 | P62 or P64 | P62 or P64 |
| Unit-cell parameters (Å, °) | a = 155.5, b = 155.5, c = 122.6, α = β = 90, γ = 120.0 | a = 46.73, b = 84.49, c = 81.06, α = β = γ = 90.0 | a = 45.89, b = 68.11, c = 80.46, α = β = γ = 90.0 | a = b = 81.57, c = 121, α = β = 90, γ = 120.0 | a = b = 81.93, c = 121.9, α = β = 90.0, γ = 120.0 |
| Measured reflections | 743440 | 251850 | 250960 | 85310 | 316202 |
| Unique reflections | 99134 | 36500 | 30859 | 11225 | 36369 |
| R meas † (%) | 23.7 (95.0) | 15.4 (71.9) | 25.7 (126.7) | ||
| R merge ‡ (%) | 8.2 (32.6) | 21.0 (48.0) | |||
| Completeness (%) | 99.7 (99.6) | 98.3 (85.2) | 99.5 (98.5) | 98.1 (84.0) | 99.8 (99.3) |
| Multiplicity | 7.5 | 6.9 | 8.1 | 7.6 | 8.69 |
| 〈I/σ(I)〉 | 8.16 (2.31) | 21.9 (4.5) | 14.7 (3.7) | 10.6 (1.9) | 8.58 (2.18) |
†
R
meas is the redundancy-independent merging R factor, also known as R
r.i.m. (Diederichs & Karplus, 1997 ▶; Weiss & Hilgenfeld, 1997 ▶; Weiss et al., 1998 ▶). R
meas = 
, where 〈I(hkl)〉 is the mean of the N(hkl) individual measurements Ii(hkl) of the intensity of reflection hkl.
‡
R
merge = 
, where Ii(hkl) is an individual intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity of reflection hkl with summation over all data.