4DMO
Crystal structure of the (BACCR)NAT3 arylamine N-acetyltransferase from Bacillus cereus reveals a unique Cys-His-Glu catalytic triad
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-08-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.984 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 90.430, 44.520, 132.970 |
| Unit cell angles | 90.00, 103.80, 90.00 |
Refinement procedure
| Resolution | 19.950 - 2.140 |
| R-factor | 0.2047 |
| Rwork | 0.202 |
| R-free | 0.25490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3lnb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.238 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.967 | 2.220 |
| High resolution limit [Å] | 2.140 | 2.140 |
| Rmerge | 0.113 | 0.437 |
| Number of reflections | 28380 | |
| <I/σ(I)> | 19.07 | 4.28 |
| Completeness [%] | 99.3 | 97.2 |
| Redundancy | 7.392 | 7.25 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | 1.37 M sodium citrate, 0.28 M NDSB-221, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
