3I64
Crystal structure of an O-methyltransferase (NcsB1) from neocarzinostatin biosynthesis in complex with S-adenosyl-L-homocysteine (SAH) and 1,4-dihydroxy-2-naphthoic acid (DHN)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-14 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 65 |
| Unit cell lengths | 108.031, 108.031, 211.854 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 3.000 |
| R-factor | 0.217 |
| Rwork | 0.217 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tw2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.700 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.090 |
| High resolution limit [Å] | 2.980 | 2.980 |
| Rmerge | 0.090 | 0.554 |
| Number of reflections | 28394 | |
| <I/σ(I)> | 29.2 | 4.2 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 12.6 | 12.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 3.8 | 293 | 3.9 M Sodium formate, 10% Glycerol, 2 mM SAH, 2 mM DHN, 10 mM beta-Mercaptoethanol, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
