3MWI
The complex crystal Structure of Urokianse and 5-nitro-1H-indole-2-amidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-27 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54 |
| Spacegroup name | H 3 |
| Unit cell lengths | 121.465, 121.465, 43.097 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.880 - 2.030 |
| R-factor | 0.21918 |
| Rwork | 0.215 |
| R-free | 0.29655 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nwn |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.440 |
| Data reduction software | SAINT |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.980 | 2.043 |
| High resolution limit [Å] | 2.030 | 2.026 |
| Rmerge | 0.036 | 0.359 |
| Number of reflections | 15381 | |
| <I/σ(I)> | 14.95 | 15.43 |
| Completeness [%] | 76.4 | 93.01 |
| Redundancy | 4.47 | 4.84 |
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 |
