Table 1. Crystal data and data-collection statistics.
Values in parentheses refer to the highest resolution shell.
| Form 2 | Form 3 | Form 4 | Form 4b | |
|---|---|---|---|---|
| MalA | SeMet-MalA | SeMet-MalA | MalA | |
| Crystallization conditions | 4 mg ml−1 MalA, 11% PEG 4000, 0.1 M sodium acetate pH 4.1, 0.2 M sodium citrate, microseeding (form 2) | 3 mg ml−1 SeMet-MalA, 31% PEE797†, 0.1 M sodium acetate pH 4.0, 10 mM DTT‡ | 4 mg ml−1 SeMet-MalA, 11% PEG 4000, 0.1 M sodium acetate pH 4.1, 0.2 M sodium citrate, microseeding (form 2) | 4 mg ml−1 MalA, 10% PEG 4000, 0.1 M sodium acetate pH 4.2, 0.2 M sodium citrate, 0.5% BOG§, microseeding (form 2) |
| Cryocooling conditions | 25% glycerol | — | 25% glycerol, annealed | 25% glycerol, annealed |
| Beamline | ID14-2, ESRF | ID14-2, ESRF | ID23-1, ESRF | ID14-1, ESRF |
| Detector | ADSC Q4R CCD | ADSC Q4R CCD | MAR Mosaic 225 CCD | ADSC Q4 CCD |
| Wavelength (Å) | 0.9330 | 0.9330 | 0.9791 | 0.9340 |
| Space group | P212121 | P21 | P21 | P21 |
| Unit-cell parameters | ||||
| a (Å) | 97.3 | 321.5 | 103.2 | 100.1 |
| b (Å) | 192.8 | 158.2 | 173.6 | 174.4 |
| c (Å) | 281.7 | 320.6 | 154.1 | 144.0 |
| β (°) | 119.9 | 108.0 | 109.1 | |
| Molecules per ASU | 4–8 | 21–48 | 4–9 | 4–8 |
| Resolution range (Å) | 35–3.0 (3.1–3.0) | 35–4.0 (4.2–4.0) | 35–2.55 (2.65–2.55) | 35–2.50 (2.63–2.50) |
| Unique reflections | 105696 | 231876 | 167413 | 154886 |
| Observed reflections | 787671 | 842228 | 1262798 | 398868 |
| Rmrgd-F¶ (%) | 5.6 (16.1) | 14.7 (23.5) | 6.3 (18.2) | 9.6 (30.5) |
| 〈I/σ(I)〉 | 20.3 (7.6) | 7.2 (4.9) | 16.8 (7.1) | 11.7 (5.3) |
| Completeness (%) | 98.6 (95.4) | 97.4 (95.6) | 99.2 (98.5) | 95.2 (95.8) |
| Redundancy | 7.4 (7.1) | 3.6 (3.7) | 7.5 (7.5) | 2.6 (2.3) |
†
PEE797, pentaerythritol ethoxylate (15/4 EO/OH).
‡
DTT, dithiothreitol.
§
BOG, β-octylglucopyranoside.
¶
R mrgd-F reflects the quality of the reduced amplitudes considering the gain in accuracy resulting from data redundancy (Diederichs & Karplus, 1997 ▶).