7DBL
Acyl-CoA hydrolase MpaH' mutant S139A in complex with MPA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | AREA DETECTOR |
| Collection date | 2019-12-07 |
| Detector | SIEMENS-NICOLET |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.819, 92.785, 160.756 |
| Unit cell angles | 90.00, 95.39, 90.00 |
Refinement procedure
| Resolution | 48.080 - 1.840 |
| R-factor | 0.1804 |
| Rwork | 0.179 |
| R-free | 0.20540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7dbi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.657 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.120 | 48.080 | 1.880 |
| High resolution limit [Å] | 1.840 | 10.100 | 1.840 |
| Rmerge | 0.049 | 0.012 | 0.551 |
| Rmeas | 0.069 | 0.017 | 0.779 |
| Rpim | 0.049 | 0.012 | 0.551 |
| Total number of observations | 1946 | 14856 | |
| Number of reflections | 162262 | 1049 | 7494 |
| <I/σ(I)> | 13.9 | 47.1 | 1.7 |
| Completeness [%] | 99.4 | 98.9 | 93 |
| Redundancy | 2 | 1.9 | 2 |
| CC(1/2) | 0.998 | 1.000 | 0.672 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | Imidazole, Calcium acetate, PEG 8000 |
