3NT1
High resolution structure of naproxen:COX-2 complex.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-03-14 |
Detector | MAR CCD 300 mm |
Wavelength(s) | 0.97856 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 122.295, 133.233, 181.269 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.730 |
R-factor | 0.16799 |
Rwork | 0.167 |
R-free | 0.18625 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.076 |
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] | 35.000 | 1.790 |
High resolution limit [Å] | 1.730 | 1.730 |
Number of reflections | 150576 | |
<I/σ(I)> | 23.3 | 2 |
Completeness [%] | 98.6 | 97.8 |
Redundancy | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | MMP550, MgCl2, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291K |