2ERW
Crystal Structure of Infestin 4, a factor XIIa inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-09-09 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.427 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 25.765, 45.377, 56.771 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.710 - 1.400 |
| R-factor | 0.1806 |
| Rwork | 0.180 |
| R-free | 0.18950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tbr |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.486 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.037 | 0.367 |
| Number of reflections | 13618 | |
| <I/σ(I)> | 52.5 | 5.7 |
| Completeness [%] | 99.0 | 91 |
| Redundancy | 7.1 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 303 | 30% PEG 4000, 0.1 M ammonium acetate, 0.1 M sodium cacodylate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 303K |
