Table 1. Data collection, phasing and refinement statistics.
| D13D513G | EtHgCl | K2PtCl4 | Native D13 | |
| Data collection | ||||
| Space group | P6122 | P6122 | P6122 | R32 |
| Cell dimensions | ||||
| a, b, c (Å) | 189.63, 189.63, 255.13 | 190.06, 190.06, 258.20 | 187.35, 187.35, 253.87 | 125.13, 125.13, 370.83 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 20–2.55 (2.62–2.55)* | 20–3.0 (3.08–3.00) | 20–3.1 (3.18–3.1) | 20–3.5 (3.62–3.50) |
| R sym (%) | 8.0 (101.7) | 14.2 (107.5) | 18.6 (113.2) | 15.6 (55.7) |
| I/σI | 26.25 (2.25) | 14.09 (2.01) | 18.23 (3.46) | 10.4 (2.2) |
| Completeness (%) | 99.6 (99.9) | 99.3 (99.8) | 99.4 (99.9) | 97.9 (98.8) |
| Multiplicity | 10.9 (9.4) | 7.8 (7.8) | 21.9 (22.5) | 6.8 (6.4) |
| Phasing # | ||||
| Isomorphous Phasing power (centric/acentric) | - | 0.63/0.58 | 0.34/0.32 | - |
| Anomalous Phasing power | - | 0.519 | 0.134 | - |
| FOM | 0.32/0.28 | - | ||
| Refinement | ||||
| Resolution (Å) | 18–2.55 (2.62–2.55) | 30–3.5 (3.79–3.51) | ||
| No. reflections | 87867 (6417) | 13943 (2769) | ||
| R work/ R free (%) | 17.32/20.01 (22.96/27.35) | 24.52/25.65 (25.01/28.26) | ||
| No. atoms | ||||
| Protein | 12873 | 7428 | ||
| Ligand (Formate) | 30 | - | ||
| Water | 713 | - | ||
| B-factors (Å2) | ||||
| Protein | 50.1 (chain A) 58.2 (chain B) 70.2 (chain C) | 102.7 (chain A) 76.7 (chain B) | ||
| Ligand/ion | 70.2 | - | ||
| Water | 53.8 | - | ||
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.010 | 0.009 | ||
| Bond angles (°) | 1.19 | 1.09 |
*Highest resolution shell is shown in parenthesis.
#
Phasing statistics are reported for the resolution range 20–3.0 Å.