3I5U
Crystal structure of an O-methyltransferase (NcsB1) from neocarzinostatin biosynthesis in complex with S-adenosylmethionine (SAM) and 2-hydroxy-5-methyl naphthoic acid (MNA)
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 |
Wavelength(s) | 1.00000 |
Spacegroup name | P 65 |
Unit cell lengths | 109.083, 109.083, 206.884 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.130 - 2.600 |
R-factor | 0.206 |
Rwork | 0.206 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tw2 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
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 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.077 | 0.441 |
Number of reflections | 42568 | |
<I/σ(I)> | 49.6 | 6.4 |
Completeness [%] | 99.8 | 100 |
Redundancy | 22.7 | 22.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 3.8 | 293 | 3.6 M Sodium formate, 10% Glycerol, 2 mM SAM, 2 mM MNA, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |