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 |