Table 1.
Data Collection and Refinement Statistics
| Data | Se-Met | Native | ADP Bound | H201A Mutant | CDM Mutant |
|---|---|---|---|---|---|
| Space group | P 1 21 1 | P 1 21 1 | P 1 21 1 | P 1 21 1 | P 21 21 21 |
| Unit cell (Å, °) | 81.42, 79.22, 103.17, 90, 97.86, 90 | 91.07, 78.59, 102.31, 90, 96.61, 90 | 62.07, 80.81, 65.38, 90, 105.74, 90 | 82.43, 79.15, 103.45, 90, 98.04, 90 | 63.68, 67.1, 79.41, 90, 90, 90 |
| Number of molecules (in ASU) | 4 | 4 | 2 | 4 | 1 |
| Resolution (Å) | 39.4–2.6 (2.74–2.60)a | 39.3–2.2 (2.32–2.2) | 38.43–2.0 (2.11–2.0) | 39.58–2.0 (2.11–2.0) | 34.17–2.0 (2.11–2.0) |
| Rmerge (%)b | 7.9 (60.5) | 7.2 (64.0) | 5.7 (37.1) | 6.2 (51.5) | 7.3 (65.2) |
| Completeness (%) | 95.8 (95.9) | 96.1 (95.4) | 97.7 (97.4) | 98.1 (98.7) | 98 (99.8) |
| Mean I/σ | 16.4 (3.4) | 10.5 (2.3) | 16.6 (3.4) | 12.8 (2.4) | 17.1 (2.8) |
| Number of measured reflections | 272,481 (39,317) | 200,830 (28,326) | 141,942 (20,295) | 282,928 (41,589) | 116,233 (17,069) |
| Number of unique reflections | 38,509 (5,598) | 70,056 (10,157) | 41,061 (5,957) | 87,318 (12,772) | 23,493 (3,379) |
| Redundancy | 7.1 (7.0) | 2.9 (2.8) | 3.5 (3.4) | 3.2 (3.3) | 4.9 (5.1) |
| Rwork (%)c | 20.2 | 21.9 | 17.8 | 17.7 | 17.7 |
| Rfree (%) | 25.7 | 27.4 | 22.5 | 21.9 | 21.8 |
| Average B-factor (Å)2 | 44.8 | 56.4 | 30.4 | 31.0 | 26.1 |
| Rmsd from ideal values | |||||
| Bonds (Å) | 0.010 | 0.009 | 0.009 | 0.009 | 0.008 |
| Angle (°) | 1.37 | 1.39 | 1.312 | 1.289 | 1.155 |
| Ramachandran statistics (%) | |||||
| Favored | 97.7 | 97.3 | 96.9 | 97.8 | 97.2 |
| Allowed | 2.1 | 2.5 | 3.1 | 2.1 | 2.8 |
| Outliers | 0.2 | 0.2 | 0 | 0.1 | 0 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ∑∑i|Ii – < I > |/∑ < I >, where < I > is the mean intensity of N reflections with intensities Ii and common indices h, k, and I.
c
Rwork = ∑∑hkl‖Fobs|– kFcal‖/∑hkl |Fobs|, where Fobs and Fcal are the observed and calculated structure factors, respectively.