Table I.
Summary of X-Ray Data and Refinement Statistics
| Native | Pb derivative | |
|---|---|---|
| Space group | P43212 | P43212 |
| Cell dimensions Å (a, b, c) | 116.79, 116.79, 86.87 | 116.94, 116.94, 86.85 |
| Resolution (Å)a | 48.46–1.93 (2.03–1.93) | 48.50–1.60 (1.69–1.60) |
| Number of reflectionsb | 1317580 [45868] | 923558 [78616] |
| Completeness (%)a | 99.6 (97.5) | 98.3 (90.0) |
| Anomalous completeness (%)a | 96.3 (78.0) | |
| I/σIa | 20.3 (6.3) | 20.2 (1.5) |
| Rmerge (%)a | 15.3 (70.5) | 7.4 (63.3) |
| Rp.i.m. (%)a | 2.9 (13.3) | 2.20 (33.5) |
| Redundancya | 28.7 (28.0) | 11.7 (4.7) |
| Anomalous redundancya | 6.1 (2.5) | |
| Wilson B factor (Å2) | 16.8 | 15.4 |
| Refinement | ||
| Resolution Å | 48.5–1.6 | |
| No. of reflections | 78336 | |
| Rwork (%) /Rfree (%)c | 12.2/14.8 | |
| Fo, Fc correlation | 0.97 | |
| Non-hydrogen atomsd | ||
| Protein | 3597 (15.01) | |
| Water | 479 (29.13) | |
| Ligands | 20 (22.11) | |
| Lead ions | 1 (11.82) | |
| Acetate ions | 4 (30.81) | |
| Sulfate ions | 20 (36.59) | |
| Ethylene glycol | 40 (36.62) | |
| Sodium ions | 2 (13.10) | |
| Potassium ions | 1 (25.21) | |
| r.m.s.d. from ideal geometry | ||
| Bond lengths (Å) | 0.008 | |
| Bond angles (°) | 1.257 | |
| Molprobity analysis | ||
| Ramachandran favoured % | 96.3 | |
| Ramachandran outliers % | 0.4 | |
| Rotamer outliers | 0.8 | |
a
Values in parentheses represent the highest resolution shell.
b
Values in square brackets represent the number of merged reflections.
c
Rfree is based on 5.04% (3924 reflections) of the total number reflections excluded from refinement. All data collected was used for refinement.
d
Value in parentheses represent the average B factor in Å2.