1W9P
Specificity and affinity of natural product cyclopentapeptide inhibitors against Aspergillus fumigatus, human and bacterial chitinaseFra
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 287 |
| Detector technology | CCD |
| Collection date | 2003-11-23 |
| Detector | MARRESEARCH |
| Spacegroup name | P 41 |
| Unit cell lengths | 117.407, 117.407, 99.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.960 - 1.700 |
| R-factor | 0.181 |
| Rwork | 0.181 |
| R-free | 0.20200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1d2k |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.070 | 0.510 |
| Number of reflections | 147072 | |
| <I/σ(I)> | 11.1 | 2.2 |
| Completeness [%] | 99.6 | 97.6 |
| Redundancy | 3.1 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 9.5 | 1.4 M LI2SO4,0.1 M TRIS PH 9.5 |
