Table 1. Data-collection parameters for the native and sodium-bromide-soaked crystals of HbpS.
Values in parentheses refer to the high-resolution shell of the respective data set.
| Native HbpS | 15 s soak in 1 M NaBr | |
|---|---|---|
| Experimental conditions | ||
| Beamline | BW7A (EMBL Hamburg) | X12 (EMBL-Hamburg) |
| Wavelength (Å) | 0.9778 | 0.9197 |
| Temperature (K) | 100 | 100 |
| Detector | Mar-CCD 165 mm | Mar-CCD 225 mm |
| Crystal parameters | ||
| Space group | P213 | P213 |
| Unit-cell parameters (Å, °) | a = b = c = 152.5, α = β = γ = 90 | a = b = c = 151.9, α = β = γ = 90 |
| Data-collection parameters | ||
| Resolution range (Å) | 20–2.20 (2.40–2.20) | 20–3.4 (3.7–3.4) |
| Mosaicity (°) | 0.18 | 0.33 |
| Crystal-to-detector distance (mm) | 174 | 295 |
| Oscillation range (°) | 0.2 | 0.3 |
| No. of frames | 450 | 140 |
| Data-processing parameters | ||
| No. of measured reflections | 247495 (59161) | 70896 (10638) |
| No. of unique reflections | 37888 (12979) | 29023 (5005) |
| Multiplicity | 6.53 (4.56) | 2.44 (2.12) |
| Completeness (%) | 98.5 (94.9) | 93.2 (76.1) |
| I/σ(I) | 12.63 (3.56) | 9.77 (3.87) |
| Rmerge† (%) | 7.3 (32.1) | 9.2 (26.5) |
| Rmeas‡ (%) | 8.1 (38.6) | 11.4 (33.5) |
| Mean anomalous difference§ | n/a | 1.127 (0.854) |
†
Merging R factor, R
merge = 
.
‡
Redundancy-independent R factor, R
meas = 
(Diederichs & Karplus, 1997 ▶).
§
Mean anomalous difference in units of its estimated standard deviation [|F(+) − F(−)|/σ]. F(+), F(−) are structure-factor estimates obtained from the merged intensity observations in each parity class.