Table 2.
Crystallographic Data Collection and Refinement Statistics
| WT-MGapo | WT-DFFPP | F76Y-apo | F76Y-DFFPP | F76W-apo | F76W-DFFPP | F76H-apo | F67H-DFFPP | |
|---|---|---|---|---|---|---|---|---|
| PDB ID | 6WKC | 6WKD | 6WKE | 6WKF | 6WKG | 6WKH | 6WKI | 6WKJ |
| Data collection statistics | ||||||||
| Space group | P21 | P63 | P63 | P63 | P63 | P63 | P63 | P63 |
| Wavelength (Å) | 0.9774 | 1.0 | 0.9774 | 0.9774 | 0.9774 | 0.9774 | 0.9774 | 0.9774 |
| Resolution range (Å) | 20 – 1.65 | 20 – 2.20 | 20 – 2.40 | 20 – 2.50 | 20.0 – 2.30 | 20.0 – 2.55 | 20 – 2.35 | 20.0 – 2.30 |
| Highest resolution shell (Å) | 1.74 – 1.65 | 2.32 – 2.20 | 2.53 – 2.40 | 2.64 – 2.50 | 2.42 – 2.30 | 2.69 – 2.55 | 2.48 – 2.35 | 2.42 – 2.30 |
| Unit cell parameters (Å) | a = 60.7, | a = 182.5, | a = 181.8, | a = 183.3, | a = 183.2, | a = 185.0, | a = 181.5, | a = 182.0, |
| b = 73.8, | b = 182.5, | b = 181.8, | b = 183.3, | b = 183.2, | b = 185.0, | b = 181.5, | b = 182.0, | |
| c = 81.2; | c = 56.2; | c = 56.4; | c = 56.7; | c = 56.5; | c = 56.9; | c = 56.5; | c = 56.4; | |
| α = γ = 90 | α = β = 90 | α = β = 90 | α = β = 90 | α = β = 90 | α = β = 90 | α = β = 90 | α = β = 90 | |
| β = 100.2 | γ = 120 | γ = 120 | γ = 120 | γ = 120 | γ = 120 | γ = 120 | γ = 120 | |
| Total reflections | 566358 | 1114810 | 853949 | 755975 | 951335 | 726238 | 911638 | 952163 |
| Unique reflections | 83734 | 54634 | 41985 | 38010 | 48511 | 36655 | 44617 | 47794 |
| Completeness %a | 98.9 (98.0) | 99.9 (100) | 99.8 (100) | 99.8 (100) | 99.8 (100) | 99.8 (100) | 99.8 (100) | 99.8 (100) |
| Rmerge %a | 9.4 (91) | 11.4 (172) | 12.8 (152) | 16.5 (112) | 13.6 (146) | 13.7 (167) | 11.1 (179) | 10.9 (150) |
| CC(1/2)a | 1.0 (0.7) | 1.0 (0.8) | 1.0 (0.8) | 1.0 (0.9) | 1.0 (0.8) | 1.0 (0.7) | 1.0 (0.7) | 1.0 (0.8) |
| I/σ (I)a | 14.9 (2.0) | 22.2 (2.2) | 21.6 (2.4) | 9.4 (2.3) | 16.9 (2.5) | 15.9 (2.1) | 23.5 (2.0) | 20.0 (2.3) |
| Redundancya | 6.8 (6.7) | 20.4 (21.0) | 20.3 (21.1) | 19.9 (20.5) | 19.6 (20.2) | 19.8 (20.2) | 20.4 (20.5) | 19.9 (20.3) |
| Refinement statistics | ||||||||
| Resolution range (Å) | 20 – 1.65 | 20 – 2.20 | 20 – 2.4 | 20.0 – 2.5 | 20 – 2.30 | 20 – 2.55 | 20 – 2.35 | 20 – 2.3 |
| No. of reflections used | 83593 | 54616 | 41971 | 37825 | 48499 | 36638 | 44601 | 47769 |
| Rcryst % | 16.7 | 20.1 | 19.8 | 20.8 | 21.6 | 22.5 | 22.0 | 21.1 |
| Rfree % | 19.3 | 21.9 | 23.2 | 23.5 | 23.7 | 25.6 | 24.1 | 24.6 |
| Protein atoms | 4842 | 4611 | 4494 | 4430 | 4455 | 4377 | 4493 | 4355 |
| Ligand atoms | 0 | 26 | 0 | 26 | 0 | 26 | 0 | 26 |
| Metal atoms | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 |
| Water molecules | 1171 | 363 | 234 | 97 | 304 | 101 | 172 | 212 |
| r.m.s.d. in bond lengths (Å) | 0.005 | 0.003 | 0.003 | 0.003 | 0.002 | 0.002 | 0.002 | 0.004 |
| r.m.s.d. in bond angles (°) | 0.8 | 0.5 | 0.5 | 0.5 | 0.4 | 0.4 | 0.4 | 0.6 |
| CCoverall | 0.9 | 0.9 | 0.9 | 0.8 | 0.9 | 0.8 | 0.8 | 0.9 |
| RSCCligand | - | 0.9 | - | 0.7 | - | 0.7 | - | 0.6 |
a
Highest resolution shell values are given in parentheses.