Table 2.
Data collection and refinement statistics
| W16A (6IVR) | G18A (6IVJ) | S19A (6IVQ) | P143A (6IVM) | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell dimensions | ||||
| a, b, c (Å) | 113.91, 159.57, 161.72 | 114.12, 160.03, 161.78 | 113.70, 159.64, 161.30 | 113.97, 158.81, 161.68 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 161.7–2.80 (2.86–2.80)a | 161.78–2.77 (2.82–2.77)a | 159.6–2.65 (2.70–2.65)a | 158.82–2.95 (3.03–2.95)a |
| Rmerge (%) | 9.2 (136.7) | 10.2 (231.0) | 6.4 (104.5) | 8.7 (90.7) |
| I/σ(I) | 14.1 (1.4) | 15.5 (0.8) | 19.1 (2.0) | 11.1 (1.7) |
| CC1/2 | (0.524) | (0.333) | (0.662) | (0.666) |
| Completeness (%) | 99.9 (99.9) | 99.5 (95.5) | 99.9 (100) | 97.7 (98.8) |
| Redundancy | 6.7 (6.5) | 6.7 (5.9) | 6.8 (6.9) | 3.4 (3.5) |
| Refinement | ||||
| Resolution (Å) | 48.7–2.80 (2.87–2.80) | 48.8–2.77 (2.84–2.77) | 48.6–2.65 (2.72–2.65) | 48.7–2.95 (3.03–2.95) |
| No. of reflections | 69,361 | 71,525 | 81,334 | 57,824 |
| Rwork/Rfree | 20.9/24.4 | 21.5/24.4 | 20.1/23.9 | 20.8/24.3 |
| No. of atoms | ||||
| Protein | 10,726 | 10,708 | 10,764 | 10,754 |
| Ligand/Zn | 38 | 31 | 55 | 55 |
| Water | 63 | 69 | 79 | 79 |
| B factors | 77.1 | 82.7 | 75.0 | 80.9 |
| Protein | 77.1 | 82.7 | 75.2 | 81.0 |
| Ligand/Zn | 73.7 | 85.4 | 78.2 | 85.2 |
| Water | 67.1 | 76.6 | 63.0 | 62.2 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.009 | 0.011 | 0.005 | 0.009 |
| Bond angles (°) | 1.06 | 1.61 | 1.410 | 1.406 |
| G175A (6IVK) | D179A (6JLF) | I180A (6IV0) | I180T (6IV1) | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell dimensions | ||||
| a, b, c (Å) | 113.55, 159.42, 161.48 | 114.0, 159.5, 161.9 | 113.6, 159.9, 161.3 | 112.8, 159.2, 159.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 161.5–2.65 (2.70–2.65)a | 93.19–2.55 (2.64–2.55)a | 60.81–2.9 (3.0–2.9)a | 112.84–3.18 (3.29–3.18)a |
| Rmerge (%) | 6.4 (85.9) | 52 (120.4) | 3.4 (45.9) | 8.5 (95) |
| I/σ(I) | 20.1 (2.3) | 18.74 (1.17) | 17.63 (1.69) | 8.18 (0.95) |
| CC1/2 | (0.765) | (0.447) | (0.657) | (0.338) |
| Completeness (%) | 100 (100) | 98.2 (97.2) | 99.8 (99.9) | 87.2 (88.2) |
| Redundancy | 6.8 (6.7) | 3.4 (3.5) | 2.0 (2.0) | 1.9 (1.8) |
| Refinement | ||||
| Resolution (Å) | 48.6–2.65 (2.72–2.65) | 93.19–2.55 (2.64–2.55) | 60.81–2.9 (3.0–2.9) | 112.84–3.18 (3.29–3.18) |
| No. of reflections | 81,356 | 95,113 | 65,642 | 42,861 |
| Rwork/Rfree | 20.1/24.1 | 23.3/28.1 | 20.6/23.9 | 22.9/26.6 |
| No. of atoms | ||||
| Protein | 10,751 | 10,477 | 10,621 | 10,570 |
| Ligand/Zn | 60 | 11 | 15 | 15 |
| Water | 124 | 53 | 24 | 8 |
| B factors | 71.7 | 84.15 | 81.27 | 96.24 |
| Protein | 71.8 | 84.23 | 81.33 | 96.27 |
| Ligand/Zn | 77.2 | 87.8 | 85.78 | 106.42 |
| Water | 63.0 | 67.46 | 54.33 | 38.02 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.005 | 0.011 | 0.01 | 0.009 |
| Bond angles (°) | 1.387 | 1.2 | 1.4 | 1.3 |
| P208A (6IVO) | Y211A (6IV2) | W252A (6IV3) | W252F (6IV4) | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell dimensions | ||||
| a, b, c (Å) | 114.01, 160.06, 161.84 | 114.16, 160.11, 162.04 | 113.46, 159.61, 162.67 | 104.01, 154.19, 161.74 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 160.1–2.45 (2.49–2.45)a | 71.77–2.62 (2.71–2.62)a | 66.11–2.52 (2.61–2.52)a | 61.93–3.14 (3.25–3.14)a |
| Rmerge (%) | 6.7 (97.7) | 5.7 (114) | 6.7 (95.2) | 9.1 (110.6) |
| I/σ(I) | 17.7 (2.2) | 14.28 (1.10) | 12.75 (1.36) | 8.77 (1.04) |
| CC1/2 | (0.755) | (0.275) | (0.491) | (0.359) |
| Completeness (%) | 100 (100) | 97.2 (98.2) | 98.7 (95.9) | 98.5 (97.4) |
| Redundancy | 6.8 (6.9) | 3.5 (3.3) | 3.4 (3.4) | 3.4 (3.2) |
| Refinement | ||||
| Resolution (Å) | 48.8–2.45 (2.51–2.45) | 71.77–2.62 (2.71–2.62) | 66.11–2.52 (2.61–2.52) | 61.93–3.14 (3.25–3.14) |
| No. of reflections | 103,810 | 87,896 | 99,774 | 45,665 |
| Rwork/Rfree | 20.2/23.8 | 23.0/26.1 | 23.6/26.2 | 24.7/29.5 |
| No. of atoms | ||||
| Protein | 10,769 | 10,503 | 10,692 | 10,491 |
| Ligand/Zn | 94 | 12 | 15 | 13 |
| Water | 202 | 36 | 80 | 0 |
| B factors | 64.1 | 91.97 | 68.28 | 97.81 |
| Protein | 64.1 | 92.05 | 68.33 | 97.82 |
| Ligand/Zn | 75.6 | 93.57 | 68.69 | 96.07 |
| Water | 61.8 | 67.01 | 61.38 | — |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.005 | 0.007 | 0.01 | 0.011 |
| Bond angles (°) | 1.288 | 1.09 | 1.16 | 1.34 |
| L259A (6IVL) | P262A (6IVP) | G264A (6IVN) | D269A (6IVW) | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell dimensions | ||||
| a, b, c (Å) | 114.35, 160.54, 161.88 | 114.48, 162.41, 161.79 | 114.15, 160.94, 160.96 | 113.96, 161.77, 162.37 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 161.9–3.40 (3.54–3.40)a | 162.4–3.80 (4.03–3.80)a | 160.9–3.10 (3.20–3.10)a | 162.37–3.72 (3.98–3.72)a |
| Rmerge (%) | 8.8 (83.5) | 9.0 (88.7) | 5.8 (73.0) | 21 (100.6) |
| I/σ(I) | 15.4 (2.6) | 7.7 (1.8) | 13.2 (1.8) | 5.5 (1.3) |
| CC1/2 | (0.757) | (0.506) | (0.610) | (0.421) |
| Completeness (%) | 100 (100) | 98.2 (99.1) | 98.4 (99.5) | 82.4 (85.2) |
| Redundancy | 6.6 (6.8) | 3.3 (3.3) | 3.4 (3.4) | 3.9 (4.0) |
| Refinement | ||||
| Resolution (Å) | 48.8–3.40 (3.49–3.40) | 50.1–3.80 (3.90–3.80) | 48.6–3.10 (3.18–3.10) | 81.2–3.72 (3.81–3.72) |
| No. of reflections | 39,546 | 28,119 | 50,638 | 26,197 |
| Rwork/Rfree | 20.9/24.4 | 26.6/31.5 | 21.3/26.5 | 29.9/36.1 |
| No. of atoms | ||||
| Protein | 10,699 | 10,744 | 10,770 | 10,533 |
| Ligand/Zn | 26 | 24 | 26 | 10 |
| Water | 10 | 1 | 24 | 0 |
| B factors | 104.0 | 159.6 | 98.4 | 112.8 |
| Protein | 104.0 | 159.8 | 98.5 | 112.8 |
| Ligand/Zn | 104.1 | 150.2 | 103.4 | 112.2 |
| Water | 83.9 | 103.2 | 72.7 | — |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.012 | 0.007 | 0.003 | 0.003 |
| Bond angles (°) | 1.36 | 1.161 | 0.753 | 0.635 |
aValues in parentheses are for highest-resolution shell