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 |