3MHW
The complex crystal Structure of Urokianse and 2-Aminobenzothiazole
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 | 2009-02-04 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 121.276, 121.276, 43.136 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.010 - 1.450 |
| R-factor | 0.20618 |
| Rwork | 0.205 |
| R-free | 0.23359 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nwn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.404 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 1.520 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.079 | 0.442 |
| Number of reflections | 47327 | |
| <I/σ(I)> | 21.2 | 2 |
| Completeness [%] | 91.9 | 94.2 |
| Redundancy | 4.1 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 0.05M sodium citrate, 1.95M (NH4)2SO4, 0.05% NaN3, 5% PEG 400, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
