3T0I
Crystal structure of complex of BT_2972 and AdoHcy, a methyltransferase from Bacteroides thetaiotaomicron
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Detector technology | CCD |
| Collection date | 2010-12-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.642, 74.525, 117.221 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.400 |
| R-factor | 0.21 |
| Rwork | 0.210 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f4k |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.990 |
| 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 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 20346 | |
| <I/σ(I)> | 15.5 | 2.9 |
| Completeness [%] | 94.5 | 91 |
| Redundancy | 3.7 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 25% (v/v) 2-propanol, 0.1M MES monohydrate (pH 6.0), 18% (w/v) PEG MME 2000, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
