Table 2.
X-ray Crystal Structure Data Collection and Refinement Statistics
| EIZS structure | Unliganded wild-type | L72V Mg2+3-PPi-BTAC complex | F95M Mg2+3-PPi-BTAC complex | F95H Mg2+3-PPi-BTAC complex | A236G Mg2+3-PPi-BTAC complex | W325F Mg2+3-PPi complex | V329A Mg2+3-PPi-BTAC complex |
|---|---|---|---|---|---|---|---|
| Data Collection | |||||||
|
| |||||||
| Wavelength (Å) | 1.075 | 1.008 | 1.542 | 1.075 | 0.9795 | 0.9795 | 1.008 |
| Resolution (Å) | 50 – 2.40 | 50 – 2.10 | 50 – 2.45 | 50 – 2.10 | 50 – 1.76 | 50 – 2.46 | 50 – 1.95 |
| Unique reflections | 13,825 | 22,011 | 13,884 | 23,067 | 37,050 | 13,755 | 26,839 |
| Completeness (%)a | 95.8 (94.5) | 99.9 (99.2) | 99.9 (100.0) | 100.0 (100.0) | 99.2 (98.2) | 99.9 (99.9) | 97.3 (97.4) |
| Redundancy | 3.1 (2.9) | 3.6 (3.5) | 4.4 (4.2) | 5.4 (5.4) | 3.3 (3.1) | 3.6 (3.4) | 4.2 (3.7) |
| I/σa | 11.9 (2.4) | 12.2 (3.5) | 10.9 (3.5) | 11.9 (4.9) | 13.7 (2.7) | 7.6 (3.0) | 13.0 (3.0) |
| Rmergea,b | 0.091 (0.335) | 0.104 (0.301) | 0.119 (0.400) | 0.136 (0.323) | 0.071 (0.339) | 0.148 (0.427) | 0.116 (0.432) |
|
| |||||||
| Refinement | |||||||
|
| |||||||
| Rcryst / Rfreec | 0.191/0.250 | 0.173/0.206 | 0.185/0.224 | 0.160/0.204 | 0.164/0.198 | 0.182/0.231 | 0.152/0.201 |
| R.m.s. deviations | |||||||
| Bonds (Å) | 0.004 | 0.002 | 0.002 | 0.003 | 0.007 | 0.002 | 0.007 |
| Angles (°) | 0.8 | 0.7 | 0.7 | 0.7 | 1.1 | 0.6 | 1.0 |
| Dihedral angles (°) | 17 | 13 | 15 | 14 | 15 | 12 | 17 |
| Protein atoms | 2577 | 2789 | 2778 | 2795 | 2804 | 2770 | 2812 |
| Solvent atoms | 53 | 241 | 80 | 268 | 283 | 47 | 376 |
| Mg2+ cations | 3 | 3 | 3 | 3 | 3 | 3 | |
| PPi anion | 1 | 1 | 1 | 1 | 1 | 1 | |
| BTAC cation | 1 | 1 | 1 | 1 | 1 | ||
| glycerol | 1 | 4 | 1 | ||||
| SO42− anion | 2 | 1 | 1 | 1 | 1 | 2 | |
| HPO42− | 1 | ||||||
| Ramachandran plot (%)d | |||||||
| Most favored | 91.0 | 94.7 | 94.7 | 94.7 | 95.7 | 94.7 | 94.0 |
| Additional allowed | 8.6 | 5.3 | 5.3 | 5.3 | 4.3 | 5.3 | 6.0 |
| Generously allowed | 0.4 | ||||||
| PDB accession code | 4LTV | 4LXW | 4LTZ | 4LZ3 | 4LZ0 | 4LZC | 4LUU |
a
Values in parentheses refer to the highest shell of data.
b
Rmerge = Σ|Ih − 〈I〉h|/ΣIh, where 〈I〉h is the average intensity calculated from replicate reflections.
c
Rcryst = Σ| |Fo| − |Fc| |/Σ|Fo| for reflections contained in the test set held aside during refinement. |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively.
d
Calculated with PROCHECK version 3.4.4.