6IJB
Structure of 3-methylmercaptopropionate CoA ligase mutant K523A in complex with AMP and MMPA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.467, 122.572, 74.260 |
| Unit cell angles | 90.00, 93.11, 90.00 |
Refinement procedure
| Resolution | 26.180 - 2.111 |
| R-factor | 0.1875 |
| Rwork | 0.186 |
| R-free | 0.22430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5bsr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.180 | 2.190 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Rmerge | 0.098 | 0.373 |
| Number of reflections | 65209 | 5614 |
| <I/σ(I)> | 33.14 | |
| Completeness [%] | 98.9 | |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Bis-Tris propane, PEG 3350, Sodium formate |
