3SXJ
Crystal structure of complex of BT_2972 and AdoMet, a methyltransferase from Bacteroides thetaiotaomicron
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.797, 59.685, 77.622 |
| Unit cell angles | 90.00, 104.61, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.500 |
| R-factor | 0.235 |
| Rwork | 0.235 |
| R-free | 0.27290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f4k |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.118 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 18262 | |
| <I/σ(I)> | 18.7 | 2.6 |
| Completeness [%] | 97.4 | 86.9 |
| Redundancy | 3.2 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 25% (v/v) 2-propanol, 0.1 M MES monohydrate (pH 6.0), 18% (w/v) PEG MME 2000, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
