4B55
Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-03-11 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 51.840, 51.840, 176.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.390 - 2.700 |
| R-factor | 0.2334 |
| Rwork | 0.231 |
| R-free | 0.28950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ltw |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.820 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER (MR) |
| Refinement software | BUSTER (2.10.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.460 | 2.840 |
| High resolution limit [Å] | 2.690 | 2.690 |
| Rmerge | 0.100 | 0.500 |
| Number of reflections | 7020 | |
| <I/σ(I)> | 15.5 | 3 |
| Completeness [%] | 96.9 | 87.9 |
| Redundancy | 7 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.2 M NACL, 0.1 M NA-CACODYLATE PH 6.5 AND 2.0 M (NH4)2SO4 |
