Table 1. Summary of data-processing and refinement statistics.
Values in parentheses are for the outer resolution shell. The Wilson B factor was estimated by SFCHECK (Vaguine et al., 1999 ▶). Ramachandran plot analysis was performed using PROCHECK (Laskowski et al., 1993 ▶).
| C. violaceum Am:PyAT | P. aeruginosa -A:PyAT | ||||
|---|---|---|---|---|---|
| Crystal | Apoenzyme | Holoenzyme | Complex | Holoenzyme | Complex |
| Space group | P1 | P1 | P1 | P21 | P212121 |
| Unit-cell parameters (, ) | a = 58.8, b = 61.9, c = 63.9, = 71.9, = 111.3, = 74.6 | a = 61.9, b = 62.2, c = 119.6, = 75.1, = 81.7, = 76.2 | a = 58.5, b = 60.6, c = 61.3, = 68.4, = 76.2, = 84.3 | a = 80.4, b = 133.2, c = 162.0, = 91.8 | a = 119.2, b = 192.5, c = 77.3 |
| No. of chains per asymmetric unit | 2 | 4 | 2 | 8 | 4 |
| Wavelength () | 1.54 | 1.22 | 1.49 | 0.92 | 0.98 |
| Resolution range () | 151.73 (1.821.73) | 261.57 (1.661.57) | 41.71.76 (1.861.76) | 421.64 (1.681.64) | 711.65 (1.691.65) |
| Completeness (%) | 90.7 (81.1) | 94.4 (90.9) | 88.9 (63.7) | 99.0 (93.8) | 98.9 (99.6) |
| Multiplicity | 5.9 (3.4) | 2.0 (2.0) | 2.1 (2.1) | 4.1 (4.0) | 5.0 (5.2) |
| I/(I) | 25.1 (3.4) | 7.1 (1.9) | 7.0 (2.0) | 19.3 (2.0) | 11.4 (2.5) |
| R merge † (%) | 5.6 (25.1) | 10.2 (29.5) | 6.9 (26.0) | 10.7 (67.9) | 7.2 (65.6) |
| R cryst ‡ (%) | 17.0 | 22.2 | 17.6 | 17.5 | 22.0 |
| R free (5% of total data) (%) | 21.8 | 27.3 | 23.5 | 21.9 | 26.0 |
| R.m.s.d. bond lengths§ () | 0.008 [0.019] | 0.011 [0.019] | 0.010 [0.019] | 0.017 [0.019] | 0.008 [0.019] |
| R.m.s.d. bond angles§ () | 1.24 [1.95] | 1.46 [1.95] | 1.36 [1.95] | 1.71 [1.96] | 1.28 [1.96] |
| Wilson B factor (2) | 36.0 | 28.7 | 35.2 | 23.1 | 26.8 |
| Average B factor (2) | |||||
| Protein | 30.8 | 27.6 | 31.8 | 15.0 | 21.5 |
| Solvent | 40.1 | 33.8 | 37.2 | 27.6 | 29.7 |
| Ligand | 21.7 | 23.2 | 16.9 | 25.9 | |
| Occupancy of cofactor/inhibitor | LysPLP Schiff base, 1.0 | mCPP, 0.6, 0.7 | PLP, 0.450.63; LysPLP, 0.160.28 | mCPP, 0.91.0 | |
| Ramachandran plot analysis, residues in (%) | |||||
| Most favoured regions | 89.9 | 88.1 | 88.4 | 86.5 | 88.1 |
| Generously allowed regions | 0.6 | 0.3 | 1.0 | 0.3 | 0.3 |
| Disallowed regions | 0 | 0.4 | 0.1 | 0.6 | 0.5 |
†
R
merge = 
, where I(hkl) is the intensity of reflection hkl, 
is the sum over all reflections and 
is the sum over i measurements of the reflection.
‡
R
cryst = 
.
§
Target values are given in square brackets.