Table 1. X-ray data-collection and refinement statistics for HaBLAs using a wavelength of 1.000.
Values in parentheses are for the highest resolution shell.
| NQ-HaBLA | |||||||
|---|---|---|---|---|---|---|---|
| WT-HaBLA | Without soaking | Condition 1A | Condition 1B | Condition 1C | Condition 2A | Condition 2B | |
| Metal ion in the mother liquor | 0.2M Na+, 0.2M Mg2+ | 0.1M Na+, 0.2M Ca2+ | 0.1M Cs+, 0.2M Ca2+ | 25mM Cs+, 75mM Na+, 0.2M Ca2+ | 10mM Cs+, 90mM Na+, 0.2M Ca2+ | 0.1M Na+, 0.2M Sr2+ | 0.1M Na+, 0.1M Sr2+, 0.1M Ca2+ |
| Beamline | NE3A, PF | NW12A, PF-AR | BL17A, PF | BL-7, SAGA-LS | BL-7, SAGA-LS | NW12A, PF-AR | NW12A, PF-AR |
| Space group | P31 | P31 | P31 | P31 | P31 | P31 | P31 |
| Unit-cell parameters (, ) | a = 116.2, b = 116.2, c = 68.0, = 90, = 90, = 120 | a = 114.9, b = 114.9, c = 67.6, = 90, = 90, = 120 | a = 115.4, b = 115.4, c = 67.7, = 90, = 90, = 120 | a = 115.1, b = 115.1, c = 67.3, = 90, = 90, = 120 | a = 115.3, b = 115.3, c = 67.5, = 90, = 90, = 120 | a = 115.0, b = 115.0, c = 67.8, = 90, = 90, = 120 | a = 114.3, b = 114.3, c = 67.0, = 90, = 90, = 120 |
| Resolution () | 2.90 (2.982.90) | 1.80 (1.851.80) | 2.00 (2.052.00) | 1.80 (1.851.80) | 2.10 (2.152.10) | 1.90 (1.951.90) | 2.80 (2.872.80) |
| No. of measured reflections | 119812 | 500141 | 245651 | 529901 | 185618 | 199390 | 64156 |
| No. of unique reflections | 20547 (2005) | 92589 (4610) | 66954 (3384) | 184880 (29383) | 109679 (17296) | 77242 (3875) | 21928 (1114) |
| Multiplicity | 5.8 (5.8) | 5.4 (4.8) | 3.7 (4.0) | 5.7 (5.6) | 3.2 (2.4) | 2.6 (2.4) | 2.9 (2.4) |
| R merge † (%) | 9.6 (35.2) | 8.3 (26.3) | 8.1 (31.2) | 4.1 (30.8) | 7.9 (40.9) | 6.1 (38.7) | 9.5 (39.8) |
| Completeness (%) | 99.9 (99.8) | 99.9 (99.4) | 97.7 (99.9) | 99.2 (98.0) | 93.7 (91.5) | 97.7 (97.2) | 90.6 (92.4) |
| I/(I) | 5.5 (5.5) | 23.1 (15.5) | 15.3 (12.4) | 18.4 (3.8) | 8.7 (1.9) | 18.7 (5.6) | 19.5 (8.1) |
| R factor‡ (%) | 17.1 (29.3) | 17.2 (15.3) | 19.0 (21.9) | 18.5 (20.4) | 14.4 (12.5) | 18.2 (15.8) | 17.6 (18.3) |
| R free (%) | 22.5 (35.1) | 22.1 (19.8) | 22.4 (26.0) | 21.1 (22.8) | 17.4 (17.0) | 21.6 (22.1) | 20.7 (27.4) |
| Mean B value‡ (2) | 41.7 | 20.2 | 30.4 | 31.4 | 28.9 | 31.9 | 44.0 |
| Metal ions in asymmetric unit | 11 Ca2+ | 2 Cs+, 10 Ca2+ | 2 Cs+, 10 Ca2+ | 1 Cs+, 10 Ca2+ | 8 Sr2+ | 1 Sr2+, 1 Ca2+ | |
| Stereochemistry§ | |||||||
| R.m.s.d., bonds () | 0.012 | 0.012 | 0.009 | 0.011 | 0.008 | 0.015 | 0.014 |
| R.m.s.d., angles () | 1.551 | 1.789 | 1.417 | 1.573 | 1.412 | 1.603 | 1.585 |
| Ramachandran analysis¶ (%) | |||||||
| Favoured regions | 88.8 | 90.5 | 91.2 | 90.5 | 91.3 | 91.1 | 89.3 |
| Allowed | 10.6 | 9.1 | 8.5 | 8.9 | 8.4 | 8.6 | 10.3 |
| Disallowed | 0.6 | 0.4 | 0.3 | 0.6 | 0.3 | 0.3 | 0.4 |
| PDB entry | 3wrt | 3wrz | 3ws0 | 3ws1 | 3ws2 | 3ws4 | 3ws5 |
†
R
merge = 
.
‡
R factor and R
free = 
, where the free reflections (5% of the total used) were held aside for the calculation of R
free throughout the refinement.
§
Deviation from ideal values.
¶
Ramachandran analysis was carried out using RAMPAGE (Lovell et al., 2003 ▶)