TABLE 2.
Data collection and refinement statistics
| Protein | Wild typea |
ΔGly-141 |
ΔG141/E142N |
ΔGly-143 |
||||
|---|---|---|---|---|---|---|---|---|
| Oxidized | Reduced | Oxidized | Reduced | Oxidized | Reduced | Oxidized | Reduced | |
| PDB codes | 4YAF | 4YAL | 4Y9R | 4YAW | 4Y7C | 4YAU | 4Y9U | 4YAO |
| Resolution, Å | 50–1.91 | 50–1.88 | 50–2.4 | 50–2.0 | 50–2.2 | 50–2.2 | 50–1.95 | 50–2.5 |
| No. of total references | 1,287,618 | 1,283,330 | 554,662 | 700,411 | 526,475 | 270,308 | 483,860 | 215,783 |
| No. of unique references | 107,981 | 113,658 | 56,024 | 95,227 | 71,520 | 68,638 | 98,601 | 45,775 |
| Completeness (%) | 99.8 (99.8)b | 99.9 (100) | 99.9 (99.8) | 91.6 (100) | 99.6 (96.3) | 95.1 (72.7) | 95.3 (67.0) | 94.8 (95.6) |
| Redundancy | 11.9 (11.7) | 11.3 (11.1) | 9.9(9.2) | 7.4(6.3) | 7.4(5.5) | 4.0(3.5) | 4.9(3.2) | 4.8(4.2) |
| I/σ(I) | 38(4.1) | 38(4.0) | 32(3.4) | 34(3.2) | 26(3.0) | 27(2.6) | 23(2.2) | 23(2.7) |
| Rsymm | 0.067 (0.681) | 0.067 (0.666) | 0.074 (0.658) | 0.055 (0.618) | 0.076 (0.550) | 0.045 (0.448) | 0.059 (0.539) | 0.064 (0.640) |
| Space group | P 212121 | P 212121 | P 212121 | P 212121 | P 212121 | P 212121 | P 212121 | P 212121 |
| Unit cell a, b, c, Å | 102.0, 115.3, 118.9 | 101.8, 115.4, 118.3 | 102.0, 115.9, 119.7 | 101.5, 116.0, 118.5 | 101.5, 115.6, 118.9 | 101.6, 115.9, 118.6 | 101.8, 115.1, 119.5 | 101.5, 115.5, 117.6 |
| Refinement | ||||||||
| Resolution range (Å) | 50–1.91 | 50–1.88 | 50–2.4 | 50–2.0 | 50–2.2 | 50–2.2 | 50–1.95 | 50–2.5 |
| Rcrystal | 0.205 | 0.196 | 0.195 | 0.204 | 0.192 | 0.201 | 0.203 | 0.234 |
| Rfree | 0.239 | 0.228 | 0.254 | 0.252 | 0.244 | 0.241 | 0.241 | 0.298 |
| No. of water molecules | 1106 | 1225 | 649 | 1178 | 1138 | 684 | 1083 | 291 |
| Ramachandran analysis (%) | ||||||||
| Most favored | 97.3 | 97.9 | 96.8 | 97.3 | 97.0 | 95.9 | 97.5 | 93.1 |
| Allowed | 2.5 | 1.9 | 3 | 2.6 | 2.8 | 3.9 | 2.3 | 6.8 |
| Generously allowed | 0.2 | 0.2 | 0.2 | 0.2 | 0.2 | 0.2 | 0.2 | 0.2 |
| Disallowed | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| B-factor analysis, Å2 | ||||||||
| Molecule A, all atoms | 34 | 28 | 42 | 34 | 29 | 44 | 34 | 54 |
| Molecule A, 140s loop | 50 | 35 | 58 | 59 | 39 | 50 | 70 | 73 |
| Molecule B, all atoms | 42 | 37 | 51 | 45 | 44 | 56 | 42 | 63 |
| Molecule B, 140s loop | 67 | 43 | 72 | 60 | 76 | 88 | 83 | 102 |
a Data for wild type crystals were collected at SBC 19ID, Advanced Photon Source, Argonne National Laboratory. All mutant data were obtained using an in-house Rigaku MicroMax-007/R-AXIS IV2+ system.
b Values in the parentheses are those for the highest resolution shell.