3NTB
Structure of 6-methylthio naproxen analog bound to mCOX-2.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-08-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 181.197, 134.225, 121.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.480 - 2.270 |
R-factor | 0.23462 |
Rwork | 0.231 |
R-free | 0.26554 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.923 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.480 | 2.350 |
High resolution limit [Å] | 2.270 | 2.270 |
Number of reflections | 136496 | |
<I/σ(I)> | 12.1 | 2 |
Completeness [%] | 97.8 | 91.9 |
Redundancy | 4.9 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291.15 | MMP550, MgCl2, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K |