1HKK
High resoultion crystal structure of human chitinase in complex with allosamidin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2002-04-15 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 94.858, 94.858, 83.483 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 * - 1.850 |
| R-factor | 0.179 |
| Rwork | 0.179 |
| R-free | 0.19200 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1guv |
| RMSD bond length | 0.010 * |
| RMSD bond angle | 2.000 * |
| 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] | 25.000 | 2.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.048 | 0.314 |
| Total number of observations | 201273 * | |
| Number of reflections | 32893 | 3050 * |
| <I/σ(I)> | 15.9 | 5.2 |
| Completeness [%] | 99.3 | 93.8 |
| Redundancy | 6.1 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6.5 | 25 % PEG 550 MME 0.01 M ZNSO4, 0.1 M MES PH 6.5 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | allosamidin derivative | 10 (mM) | |
| 2 | 1 | drop | protein | 8 (mg/ml) | |
| 3 | 1 | reservoir | PEG550 MME | 25 (%) | |
| 4 | 1 | reservoir | 0.01 (M) | ||
| 5 | 1 | reservoir | MES | 0.1 (M) | pH6.5 |
