Table 1 Data collection and refinement statistics (molecular replacement)a, b
From: Structure of human lysosomal acid α-glucosidase–a guide for the treatment of Pompe disease
rhGAA | rhGAA-NAC | rhGAA-DNJ | rhGAA-NHE-DNJ | rhGAA-acarbose | |
|---|---|---|---|---|---|
Data collection | |||||
Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
Cell dimensions | |||||
a, b, c (Å) | 98,102,129 | 97,102,129 | 97,103,129 | 97,102,128 | 97,103,128 |
Resolution (Å) | 48.83–1.90 | 47.62–1.83 | 53.80–2.00 | 47.47–2.00 | 51.49–2.45 |
(1.93–1.90) | (1.86–1.83) | (2.04–2.00) | (2.04–2.00) | (2.54–2.45) | |
Rmerge | 0.103 (1.711) | 0.072 (0.569) | 0.159 (0.549) | 0.134 (0.602) | 0.188 (0.885) |
Rpim | 0.050 (0.823) | 0.040 (0.311) | 0.125 (0.426) | 0.091 (0.421) | 0.116 (0.554) |
CC (1/2) | 0.992 (0.661) | 0.999 (0.859) | 0.965 (0.675) | 0.992 (0.722) | 0.986 (0.644) |
I/σI | 13.7 (1.2) | 17.8 (3.3) | 6.2 (2.0) | 8.4 (2.3) | 8.0 (1.9) |
Completeness (%) | 100 (100) | 99.6 (92.0) | 95.3 (95.5) | 99.5 (100) | 94.7 (97.0) |
Redundancy | 9.0 (9.2) | 7.5 (7.1) | 3.1 (3.0) | 4.5 (4.2) | 5.3 (5.2) |
Wilson B (Å2) | 28.51 | 21.25 | 14.22 | 16.73 | 25.97 |
Refinement | |||||
Resolution (Å) | 48.83–1.90 | 47.62–1.83 | 53.80–2.00 | 47.47–2.00 | 51.49–2.45 |
No. reflections | 97,044 | 107,574 | 79,052 | 81,565 | 42,513 |
Rwork | 16.19 (33.0) | 15.37 (23.60) | 18.34 (22.70) | 15.26 (21.30) | 17.42 (26.0) |
Rfree | 18.87 (33.80) | 17.83 (26.00) | 21.81 (27.40) | 18.38 (24.60) | 21.23 (30.20) |
No. atoms | |||||
Protein | 6652 | 6669 | 6657 | 6653 | 6650 |
Ligand/ion | 272 | 329 | 256 | 303 | 339 |
Water | 668 | 776 | 773 | 633 | 290 |
B-factors (Å2) | |||||
Protein | 31.46 | 24.01 | 17.81 | 20.74 | 28.87 |
Ligand/ion | 59.56 | 56.20 | 49.34 | 43.67 | 54.76 |
Water | 38.83 | 34.38 | 27.34 | 30.58 | 28.29 |
R.m.s. deviations | |||||
Bond lengths (Å) | 0.009 | 0.008 | 0.009 | 0.007 | 0.007 |
Bond angles (°) | 1.407 | 1.327 | 1.366 | 1.297 | 1.346 |
Ramachandran | |||||
Favored (%) | 97.96 | 97.74 | 97.72 | 97.24 | 97.74 |
Allowed (%) | 2.04 | 2.14 | 2.28 | 2.64 | 2.14 |
Disallowed (%) | 0 | 0.12 | 0 | 0.12 | 0.12 |
