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 |