Table 1.
Data collection and refinement statistics for the Psb29 structures. Values in brackets refer to the high resolution shell. DLS, Diamond Light Source.
| crystal form | P6322 | A-P21 | B-P21 | I222 |
| PDB | 5MLF | 5MJO | 5MJR | 5MJW |
| structure | Psb29 full-length | Psb29 truncated | Psb29 truncated | Psb29 truncated |
| crystallization condition | 16% w/v PEG 6 K, 80 mM sodium citrate pH 5 | 0.1 M Bicine pH 9.0, 20% w/v PEG 6 K | 0.1 M sodium citrate pH 5, 20% w/v PEG 6 K | 0.2 M sodium malonate pH 7, 20% w/v PEG 3350 |
| beamline | DLS I03 | DLS I04-1 | DLS I04-1 | DLS I03 |
| wavelength (Å) | 0.9537 | 0.91730 | 0.91730 | 0.97630 |
| space group | P6322 | P21 | P21 | I222 |
| unit cell a,b,c (Å) α, β, γ (°) | 138.91,138.91,205.91, 90,90,120 | 31.240, 56.730, 47.730, 90, 104.720,90 | 39.640, 56.040, 44.530 90, 105.760, 90 |
62.850, 86.610, 116.020, 90, 90, 90 |
| resolution | 56–3.64 (3.73–3.64) | 46–1.55 (1.59–1.55) | 42.9–1.38 (1.42–1.38) | 55.3–2.47 (2.53–2.47) |
| total no. reflections | 278837 (21276) | 392216 (28397) | 259805 (18416) | 73967 (5401) |
| no. unique reflections | 20447 (1466) | 23219 (1702) | 38130 (2813) | 11662 (838) |
| completeness (%) | 99.92 (100.0) | 99.0 (99.2) | 98.7 (98.3) | 99.6 (98.8) |
| multiplicity | 13.6 (14.5) | 16.9 (16.7) | 6.8 (6.5) | 6.3 |
| <I/sigmaI> | 7.4 (4.5) | 18.4 (3.4) | 16.0 (2.8) | 16.5 (3.4) |
| Rmerge | 0.394 (0.764) | 0.114 (1.098) | 0.071 (0.796) | 0.062 (0.827) |
| Wilson B (Å2) | 17.2 | 15.9 | 13.1 | 73.2 |
| refinement | ||||
| program | phenix.refine | refmac | refmac | refmac |
| % test set | 5.13 | 5.1 | 5.0 | 4.8 |
| Rcryst | 0.3110 | 0.13321 | 0.11356 | 0.21760 |
| Rfree | 0.3575 | 0.19243 | 0.15544 | 0.24978 |
| RMS | ||||
| bonds (Å) | 0.002 | 0.024 | 0.026 | 0.008 |
| angles (°) | 0.471 | 2.070 | 2.181 | 1.191 |
| Ramachandran plot (molprobity) | ||||
| most favoured (%) | 96.52 | 98.91 | 98.37 | 96.37 |
| outliers (%) | 0 | 0 | 0 | 0.52 |