Table 1.
X-Ray Data Collection and Processing Statistics for MccB17 Synthetase
| Dataset | BCD-pB17 SeMet | BCD-pB17 Native | BCD-pB17-ADP-P | BCD-pB17short | BCD-free |
|---|---|---|---|---|---|
| Beamline | I03 | I24 | I04 | I02 | I03 |
| Wavelength (Å) | 0.9798 | 0.9790 | 0.9795 | 0.9795 | 0.9795 |
| Detector | Pilatus 6M | Pilatus 6M | Pilatus 6M | Pilatus 6M | Pilatus 6M |
| Resolution range (Å)a | 90.45–2.40 (2.46–2.40) | 57.39–2.10 (2.15–2.10) | 86.76–2.35 (2.41–2.35) | 57.54–1.85 (1.90–1.85) | 91.92–2.70 (2.77–2.70) |
| Space group | C2 | C2 | C2 | C2 | |
| a, b, c (Å) | 181.0, 83.1, 86.7 | 181.0, 83.4, 86.9 | 180.6, 83.3, 86.8 | 180.7, 83.7, 87.1 | 183.9, 82.1, 87.5 |
| α, β, γ (°) | 90.0, 91.7, 90.0 | 90.0, 91.5, 90.0 | 90.0, 91.4, 90.0 | 90.0, 91.3, 90.0 | 90.0, 91.45, 90.0 |
| Total observationsa | 690,691 (49,659) | 800,263 (56,044) | 409,359 (29,556) | 595,165 (44,272) | 245,530 (17,471) |
| Unique reflectionsa | 50,386 (3,712) | 75,405 (5,495) | 53,732 (3,965) | 110,695 (8,183) | 35,976 (2,618) |
| Multiplicitya | 13.7 (13.4) | 10.6 (10.2) | 7.6 (7.5) | 5.4 (5.4) | 6.8 (6.7) |
| Mean I/σ(I)a | 9.9 (1.5) | 10.7 (1.6) | 11.6 (1.2) | 11.3 (1.2) | 13.1 (1.1) |
| Completeness (%)a | 100.0 (99.9) | 99.8 (99.4) | 99.9 (99.5) | 99.9 (99.8) | 99.9 (99.8) |
| Rmergea,b | 0.220 (1.879) | 0.153 (1.489) | 0.140 (1.641) | 0.086 (1.435) | 0.118 (1.660) |
| Rmeasa,c | 0.229 (1.954) | 0.161 (1.568) | 0.150 (1.763) | 0.095 (1.587) | 0.128 (1.801) |
| CC½a,d | 0.997 (0.398) | 0.998 (0.540) | 0.998 (0.422) | 0.998 (0.388) | 0.998 (0.436) |
| Wilson B value (Å2) | 52.0 | 35.7 | 45.9 | 30.7 | 65.8 |
a
Values for the outer resolution shell are given in parentheses.
b
Rmerge = ∑hkl ∑i |Ii(hkl) − 〈I(hkl)〉|/ ∑hkl ∑iIi(hkl).
c
Rmeas = ∑hkl [N/(N − 1)]1/2 × ∑i |Ii(hkl) − 〈I(hkl)〉|/∑hkl ∑iIi(hkl), where Ii(hkl) is the ith observation of reflection hkl, 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl, and N is the number of observations of reflection hkl.
d
CC½ is the correlation coefficient between symmetry-related intensities taken from random halves of the dataset.